N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane

C47H54N6O8S3 — CID 161040710

IUPACN-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane
SMILESC1CCOC1.Cc1ccc(S(=O)(=O)OCCc2cccc3c(S(=O)(=O)c4ccccc4)[nH]nc23)cc1.NC1CC1.O=S(=O)(c1ccccc1)c1[nH]nc2c(CCNC3CC3)cccc12
InChIInChI=1S/C22H20N2O5S2.C18H19N3O2S.C4H8O.C3H7N/c1-16-10-12-19(13-11-16)31(27,28)29-15-14-17-6-5-9-20-21(17)23-24-22(20)30(25,26)18-7-3-2-4-8-18;22-24(23,15-6-2-1-3-7-15)18-16-8-4-5-13(17(16)20-21-18)11-12-19-14-9-10-14;1-2-4-5-3-1;4-3-1-2-3/h2-13H,14-15H2,1H3,(H,23,24);1-8,14,19H,9-12H2,(H,20,21);1-4H2;3H,1-2,4H2
InChIKeyUAVPNABARBDMRX-UHFFFAOYSA-N
MW927.18 g/mol
LogP7.25
Rot. Bonds13

About N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane

N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane (PubChem CID 161040710) has the molecular formula C47H54N6O8S3 and a molecular weight of 927.18 g/mol. Its IUPAC name is N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane.

Molecular Properties

Compound NameN-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane
PubChem CID161040710
Molecular FormulaC47H54N6O8S3
Molecular Weight927.18 g/mol
Exact Mass926.32
IUPAC NameN-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane
SMILESC1CCOC1.Cc1ccc(S(=O)(=O)OCCc2cccc3c(S(=O)(=O)c4ccccc4)[nH]nc23)cc1.NC1CC1.O=S(=O)(c1ccccc1)c1[nH]nc2c(CCNC3CC3)cccc12
InChIInChI=1S/C22H20N2O5S2.C18H19N3O2S.C4H8O.C3H7N/c1-16-10-12-19(13-11-16)31(27,28)29-15-14-17-6-5-9-20-21(17)23-24-22(20)30(25,26)18-7-3-2-4-8-18;22-24(23,15-6-2-1-3-7-15)18-16-8-4-5-13(17(16)20-21-18)11-12-19-14-9-10-14;1-2-4-5-3-1;4-3-1-2-3/h2-13H,14-15H2,1H3,(H,23,24);1-8,14,19H,9-12H2,(H,20,21);1-4H2;3H,1-2,4H2
InChIKeyUAVPNABARBDMRX-UHFFFAOYSA-N
XLogP7.25
TPSA216.29 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.18
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane with MolForge

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Related Compounds

cyclopropanamine;N-[3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl]cyclopropanamine;3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propyl 4-methylbenzenesulfonate;oxolane
CID 159790935
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate;oxolane
CID 157090802
2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate
CID 161105900
2-(1-benzothiophen-3-yl)ethyl 4-methylbenzenesulfonate
CID 59987057
2-(oxan-3-yloxy)ethyl 4-methylbenzenesulfonate
CID 177176391
N-[2-(4-methylphenyl)sulfonylethyl]oxan-4-amine
CID 106512314
cyclohexanamine;dodecyl benzenesulfonate
CID 157303151
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
N,N-dimethyl-3-(3-methyl-2H-indazol-5-yl)propan-1-amine;3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate;N-methylmethanamine;oxolane
CID 157216714
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58955117

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane?
The IUPAC name of N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane (CID 161040710) is N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane.
What is the SMILES notation for N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane?
The canonical SMILES for N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane is C1CCOC1.Cc1ccc(S(=O)(=O)OCCc2cccc3c(S(=O)(=O)c4ccccc4)[nH]nc23)cc1.NC1CC1.O=S(=O)(c1ccccc1)c1[nH]nc2c(CCNC3CC3)cccc12.
What is the InChIKey of N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane?
The InChIKey is UAVPNABARBDMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2.C18H19N3O2S.C4H8O.C3H7N/c1-16-10-12-19(13-11-16)31(27,28)29-15-14-17-6-5-9-20-21(17)23-24-22(20)30(25,26)18-7-3-2-4-8-18;22-24(23,15-6-2-1-3-7-15)18-16-8-4-5-13(17(16)20-21-18)11-12-19-14-9-10-14;1-2-4-5-3-1;4-3-1-2-3/h2-13H,14-15H2,1H3,(H,23,24);1-8,14,19H,9-12H2,(H,20,21);1-4H2;3H,1-2,4H2.
What are the key properties of N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane?
N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane has a molecular weight of 927.18 g/mol, XLogP of 7.25, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl]cyclopropanamine;2-[3-(benzenesulfonyl)-2H-indazol-7-yl]ethyl 4-methylbenzenesulfonate;cyclopropanamine;oxolane is sourced from PubChem (CID 161040710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).