tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

C53H48Cl4F6N6O10S2 — CID 160970423

IUPACtert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.O=S(=O)(N[C@@H]1CNC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H28Cl2F3N3O6S.C24H20Cl2F3N3O4S/c1-28(2,3)43-27(39)36-14-22(35-44(40,41)19-8-6-18(7-9-19)42-29(32,33)34)26(38)25(15-36)37-23-10-4-16(30)12-20(23)21-13-17(31)5-11-24(21)37;25-13-1-7-20-17(9-13)18-10-14(26)2-8-21(18)32(20)22-12-30-11-19(23(22)33)31-37(34,35)16-5-3-15(4-6-16)36-24(27,28)29/h4-13,22,25-26,35,38H,14-15H2,1-3H3;1-10,19,22-23,30-31,33H,11-12H2/t22-,25+,26+;19-,22+,23+/m11/s1
InChIKeySYEHYRZOEZZOPO-GHTXLARTSA-N
MW1248.93 g/mol
LogP11.35
Rot. Bonds10

About tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 160970423) has the molecular formula C53H48Cl4F6N6O10S2 and a molecular weight of 1248.93 g/mol. Its IUPAC name is tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Nametert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID160970423
Molecular FormulaC53H48Cl4F6N6O10S2
Molecular Weight1248.93 g/mol
Exact Mass1246.15
IUPAC Nametert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.O=S(=O)(N[C@@H]1CNC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H28Cl2F3N3O6S.C24H20Cl2F3N3O4S/c1-28(2,3)43-27(39)36-14-22(35-44(40,41)19-8-6-18(7-9-19)42-29(32,33)34)26(38)25(15-36)37-23-10-4-16(30)12-20(23)21-13-17(31)5-11-24(21)37;25-13-1-7-20-17(9-13)18-10-14(26)2-8-21(18)32(20)22-12-30-11-19(23(22)33)31-37(34,35)16-5-3-15(4-6-16)36-24(27,28)29/h4-13,22,25-26,35,38H,14-15H2,1-3H3;1-10,19,22-23,30-31,33H,11-12H2/t22-,25+,26+;19-,22+,23+/m11/s1
InChIKeySYEHYRZOEZZOPO-GHTXLARTSA-N
XLogP11.35
TPSA202.69 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.93
LogP ≤ 511.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 160970423) is tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.O=S(=O)(N[C@@H]1CNC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SYEHYRZOEZZOPO-GHTXLARTSA-N. The full InChI is InChI=1S/C29H28Cl2F3N3O6S.C24H20Cl2F3N3O4S/c1-28(2,3)43-27(39)36-14-22(35-44(40,41)19-8-6-18(7-9-19)42-29(32,33)34)26(38)25(15-36)37-23-10-4-16(30)12-20(23)21-13-17(31)5-11-24(21)37;25-13-1-7-20-17(9-13)18-10-14(26)2-8-21(18)32(20)22-12-30-11-19(23(22)33)31-37(34,35)16-5-3-15(4-6-16)36-24(27,28)29/h4-13,22,25-26,35,38H,14-15H2,1-3H3;1-10,19,22-23,30-31,33H,11-12H2/t22-,25+,26+;19-,22+,23+/m11/s1.
What are the key properties of tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 1248.93 g/mol, XLogP of 11.35, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 160970423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).