N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide

C21H22N2O3S — CID 20927608

IUPACN-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIInChI=1S/C21H22N2O3S/c1-14(24)15-7-9-16(10-8-15)23-27(25,26)17-11-12-21-19(13-17)18-5-3-2-4-6-20(18)22-21/h7-13,22-23H,2-6H2,1H3
InChIKeyDDZGFRSHDHEPAJ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.44
Rot. Bonds4

About N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide

N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide (PubChem CID 20927608) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide
PubChem CID20927608
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIInChI=1S/C21H22N2O3S/c1-14(24)15-7-9-16(10-8-15)23-27(25,26)17-11-12-21-19(13-17)18-5-3-2-4-6-20(18)22-21/h7-13,22-23H,2-6H2,1H3
InChIKeyDDZGFRSHDHEPAJ-UHFFFAOYSA-N
XLogP4.44
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-3-sulfonamide
CID 46276106
N-(3-ethylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide
CID 20970048
N-cyclooctyl-6,7,8,9-tetrahydro-5H-carbazole-3-sulfonamide
CID 20909726
N-propyl-6,7,8,9-tetrahydro-5H-carbazole-3-sulfonamide
CID 20909748
N-(2-ethylphenyl)-6,7,8,9-tetrahydro-5H-carbazole-3-sulfonamide
CID 20909731
N-(4-ethylphenyl)-2-[methyl(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)amino]acetamide
CID 20910004
N-(4-methyl-3-sulfamoylphenyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 46809541
4-acetyl-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide
CID 38943742
N-(3-acetamidophenyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 27258967
N-(4-acetylphenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 43629409
2-oxo-2-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)acetic acid
CID 117359601
3-oxobutan-2-yl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 46792554

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
The IUPAC name of N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide (CID 20927608) is N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide.
What is the SMILES notation for N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
The canonical SMILES for N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide is CC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1.
What is the InChIKey of N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
The InChIKey is DDZGFRSHDHEPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14(24)15-7-9-16(10-8-15)23-27(25,26)17-11-12-21-19(13-17)18-5-3-2-4-6-20(18)22-21/h7-13,22-23H,2-6H2,1H3.
What are the key properties of N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide?
N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide has a molecular weight of 382.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-sulfonamide is sourced from PubChem (CID 20927608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).