4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide

C32H36ClN3O3S — CID 163970096

IUPAC4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)N[C@@]34CC5CC6(C3)[C@H](C4)C[C@@]6(C)C5)cc2)N1C(=O)CCl
InChIInChI=1S/C32H36ClN3O3S/c1-19-11-25-24-5-3-4-6-26(24)34-28(25)29(36(19)27(37)17-33)21-7-9-23(10-8-21)40(38,39)35-31-13-20-12-30(2)15-22(16-31)32(30,14-20)18-31/h3-10,19-20,22,29,34-35H,11-18H2,1-2H3/t19-,20?,22-,29-,30+,31+,32?/m0/s1
InChIKeySPGHKQQIIPZMQE-WJVLQXLZSA-N
MW578.18 g/mol
LogP5.91
Rot. Bonds5

About 4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide

4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide (PubChem CID 163970096) has the molecular formula C32H36ClN3O3S and a molecular weight of 578.18 g/mol. Its IUPAC name is 4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide
PubChem CID163970096
Molecular FormulaC32H36ClN3O3S
Molecular Weight578.18 g/mol
Exact Mass577.22
IUPAC Name4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)N[C@@]34CC5CC6(C3)[C@H](C4)C[C@@]6(C)C5)cc2)N1C(=O)CCl
InChIInChI=1S/C32H36ClN3O3S/c1-19-11-25-24-5-3-4-6-26(24)34-28(25)29(36(19)27(37)17-33)21-7-9-23(10-8-21)40(38,39)35-31-13-20-12-30(2)15-22(16-31)32(30,14-20)18-31/h3-10,19-20,22,29,34-35H,11-18H2,1-2H3/t19-,20?,22-,29-,30+,31+,32?/m0/s1
InChIKeySPGHKQQIIPZMQE-WJVLQXLZSA-N
XLogP5.91
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.18
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446951
1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 164823362
2-chloro-1-[(1S)-3-[1-(ethylamino)ethyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 165078795
2-chloro-1-[(3S)-3-methyl-1-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446465
2-chloro-1-[(1S,3S)-3-methyl-1-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446572
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1R,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 158985801
methyl (1R,3S)-1-(4-bromophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 71538303
methyl (1S,3S)-2-(2-chloroacetyl)-1-(3,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940696
methyl (1S,3R)-2-(2-chloroacetyl)-1-[4-(dimethylcarbamoyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446472
2-fluoro-1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446534
[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite
CID 139446910

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide (CID 163970096) is 4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide is C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)N[C@@]34CC5CC6(C3)[C@H](C4)C[C@@]6(C)C5)cc2)N1C(=O)CCl.
What is the InChIKey of 4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide?
The InChIKey is SPGHKQQIIPZMQE-WJVLQXLZSA-N. The full InChI is InChI=1S/C32H36ClN3O3S/c1-19-11-25-24-5-3-4-6-26(24)34-28(25)29(36(19)27(37)17-33)21-7-9-23(10-8-21)40(38,39)35-31-13-20-12-30(2)15-22(16-31)32(30,14-20)18-31/h3-10,19-20,22,29,34-35H,11-18H2,1-2H3/t19-,20?,22-,29-,30+,31+,32?/m0/s1.
What are the key properties of 4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide?
4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide has a molecular weight of 578.18 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-2-(2-chloroacetyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(1R,3S,5R)-5-methyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]benzenesulfonamide is sourced from PubChem (CID 163970096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).