bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane

C108H126Br2F12N12O16S6 — CID 159053406

IUPACbis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane
SMILESC=CCBr.C=CCBr.C=CCN([C@@H](C)C(F)(F)F)S(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1.C=CCN([C@@H](C)C(F)(F)F)S(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1.C[C@H](NS(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F.C[C@H](NS(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F.S.S
InChIInChI=1S/2C27H30F3N3O4S.2C24H26F3N3O4S.2C3H5Br.2H2S/c2*1-6-13-32(17(2)27(28,29)30)38(35,36)21-11-12-22(31-16-21)24-15-20-10-9-19(18-7-8-18)14-23(20)33(24)25(34)37-26(3,4)5;2*1-14(24(25,26)27)29-35(32,33)18-9-10-19(28-13-18)21-12-17-8-7-16(15-5-6-15)11-20(17)30(21)22(31)34-23(2,3)4;2*1-2-3-4;;/h2*6,9-12,14-18H,1,7-8,13H2,2-5H3;2*7-15,29H,5-6H2,1-4H3;2*2H,1,3H2;2*1H2/t2*17-;2*14-;;;;/m0000..../s1
InChIKeyJXOFSOGRIQKTMU-SQDPPTTLSA-N
MW2428.45 g/mol
LogP27.53
Rot. Bonds26

About bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane

bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane (PubChem CID 159053406) has the molecular formula C108H126Br2F12N12O16S6 and a molecular weight of 2428.45 g/mol. Its IUPAC name is bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane.

Molecular Properties

Compound Namebis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane
PubChem CID159053406
Molecular FormulaC108H126Br2F12N12O16S6
Molecular Weight2428.45 g/mol
Exact Mass2424.59
IUPAC Namebis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane
SMILESC=CCBr.C=CCBr.C=CCN([C@@H](C)C(F)(F)F)S(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1.C=CCN([C@@H](C)C(F)(F)F)S(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1.C[C@H](NS(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F.C[C@H](NS(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F.S.S
InChIInChI=1S/2C27H30F3N3O4S.2C24H26F3N3O4S.2C3H5Br.2H2S/c2*1-6-13-32(17(2)27(28,29)30)38(35,36)21-11-12-22(31-16-21)24-15-20-10-9-19(18-7-8-18)14-23(20)33(24)25(34)37-26(3,4)5;2*1-14(24(25,26)27)29-35(32,33)18-9-10-19(28-13-18)21-12-17-8-7-16(15-5-6-15)11-20(17)30(21)22(31)34-23(2,3)4;2*1-2-3-4;;/h2*6,9-12,14-18H,1,7-8,13H2,2-5H3;2*7-15,29H,5-6H2,1-4H3;2*2H,1,3H2;2*1H2/t2*17-;2*14-;;;;/m0000..../s1
InChIKeyJXOFSOGRIQKTMU-SQDPPTTLSA-N
XLogP27.53
TPSA343.58 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002428.45
LogP ≤ 527.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane with MolForge

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Related Compounds

tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;[6-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;sulfane
CID 158095032
6-(3-cyano-1-cyclopentyl-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;N-[(1S)-1-cyclopropylethyl]-6-[3,6-dicyano-1-(cyclopropylmethyl)indol-2-yl]pyridine-3-sulfonamide;6-(3,5-dicyano-1-cyclopentylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3,6-dicyano-1-(cyclopropylmethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;6-[3,6-dicyano-1-(cyclopropylmethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide;6-[3,6-dicyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 158784767
tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane
CID 160656726
tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-cyclopropyl-1H-indol-2-yl)-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;pyrrolidine
CID 160878817
6-(3-cyano-1-cyclobutyl-6-methylindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;6-(3-cyano-1-cyclopentyl-6-cyclopropylindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;6-[3-cyano-6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;6-[3-cyano-1-(cyclopropylmethyl)-6-methylindol-2-yl]-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;6-(3-cyano-6-cyclopropyl-1-propan-2-ylindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;6-(3-cyano-6-methyl-1-propan-2-ylindol-2-yl)-N-(1,3-difluoropropan-2-yl)pyridine-3-sulfonamide;molecular hydrogen
CID 159884060

Frequently Asked Questions

What is the IUPAC name of bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane?
The IUPAC name of bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane (CID 159053406) is bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane.
What is the SMILES notation for bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane?
The canonical SMILES for bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane is C=CCBr.C=CCBr.C=CCN([C@@H](C)C(F)(F)F)S(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1.C=CCN([C@@H](C)C(F)(F)F)S(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1.C[C@H](NS(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F.C[C@H](NS(=O)(=O)c1ccc(-c2cc3ccc(C4CC4)cc3n2C(=O)OC(C)(C)C)nc1)C(F)(F)F.S.S.
What is the InChIKey of bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane?
The InChIKey is JXOFSOGRIQKTMU-SQDPPTTLSA-N. The full InChI is InChI=1S/2C27H30F3N3O4S.2C24H26F3N3O4S.2C3H5Br.2H2S/c2*1-6-13-32(17(2)27(28,29)30)38(35,36)21-11-12-22(31-16-21)24-15-20-10-9-19(18-7-8-18)14-23(20)33(24)25(34)37-26(3,4)5;2*1-14(24(25,26)27)29-35(32,33)18-9-10-19(28-13-18)21-12-17-8-7-16(15-5-6-15)11-20(17)30(21)22(31)34-23(2,3)4;2*1-2-3-4;;/h2*6,9-12,14-18H,1,7-8,13H2,2-5H3;2*7-15,29H,5-6H2,1-4H3;2*2H,1,3H2;2*1H2/t2*17-;2*14-;;;;/m0000..../s1.
What are the key properties of bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane?
bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane has a molecular weight of 2428.45 g/mol, XLogP of 27.53, 26 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-bromoprop-1-ene);bis(tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);bis(tert-butyl 6-cyclopropyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate);sulfane is sourced from PubChem (CID 159053406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).