4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide

C32H33Cl2N3O5S — CID 169054091

IUPAC4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(Cl)cccc5Cl)cc4CC[C@@H]23)CC1
InChIInChI=1S/C32H33Cl2N3O5S/c33-27-7-4-8-28(34)25(27)20-42-23-10-11-26-22(19-23)9-12-29-32(26,43(40,41)24-5-2-1-3-6-24)15-18-37(29)30(38)21-13-16-36(17-14-21)31(35)39/h1-8,10-11,19,21,29H,9,12-18,20H2,(H2,35,39)/t29-,32-/m1/s1
InChIKeyYHANQGOSKLAXDU-QLWXXVCSSA-N
MW642.61 g/mol
LogP5.58
Rot. Bonds6

About 4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide

4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide (PubChem CID 169054091) has the molecular formula C32H33Cl2N3O5S and a molecular weight of 642.61 g/mol. Its IUPAC name is 4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide
PubChem CID169054091
Molecular FormulaC32H33Cl2N3O5S
Molecular Weight642.61 g/mol
Exact Mass641.15
IUPAC Name4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(Cl)cccc5Cl)cc4CC[C@@H]23)CC1
InChIInChI=1S/C32H33Cl2N3O5S/c33-27-7-4-8-28(34)25(27)20-42-23-10-11-26-22(19-23)9-12-29-32(26,43(40,41)24-5-2-1-3-6-24)15-18-37(29)30(38)21-13-16-36(17-14-21)31(35)39/h1-8,10-11,19,21,29H,9,12-18,20H2,(H2,35,39)/t29-,32-/m1/s1
InChIKeyYHANQGOSKLAXDU-QLWXXVCSSA-N
XLogP5.58
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide with MolForge

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Related Compounds

[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone
CID 155308482
1-[6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 155287515
[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 169054136
N-[6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]acetamide
CID 155287855
[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 155307790
(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]pyrrolidin-2-one
CID 155307950
[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
CID 155307829
1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 169054119
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone
CID 155307793
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 155288123
methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate
CID 122669182
6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 122678519

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide?
The IUPAC name of 4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide (CID 169054091) is 4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide is NC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(Cl)cccc5Cl)cc4CC[C@@H]23)CC1.
What is the InChIKey of 4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide?
The InChIKey is YHANQGOSKLAXDU-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H33Cl2N3O5S/c33-27-7-4-8-28(34)25(27)20-42-23-10-11-26-22(19-23)9-12-29-32(26,43(40,41)24-5-2-1-3-6-24)15-18-37(29)30(38)21-13-16-36(17-14-21)31(35)39/h1-8,10-11,19,21,29H,9,12-18,20H2,(H2,35,39)/t29-,32-/m1/s1.
What are the key properties of 4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide?
4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide has a molecular weight of 642.61 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 169054091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).