N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C21H24N2O3S — CID 7161317

IUPACN-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIInChI=1S/C21H24N2O3S/c1-2-3-4-15-5-8-18(9-6-15)22-27(25,26)19-13-16-7-10-20(24)23-12-11-17(14-19)21(16)23/h5-6,8-9,13-14,22H,2-4,7,10-12H2,1H3
InChIKeyGDEYSCBSQAECPV-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.67
Rot. Bonds6

About N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7161317) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7161317
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIInChI=1S/C21H24N2O3S/c1-2-3-4-15-5-8-18(9-6-15)22-27(25,26)19-13-16-7-10-20(24)23-12-11-17(14-19)21(16)23/h5-6,8-9,13-14,22H,2-4,7,10-12H2,1H3
InChIKeyGDEYSCBSQAECPV-UHFFFAOYSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 4547230
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CID 3656150
N-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 7066682
5-[[4-(4-Acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one
CID 20969430
1-methyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 1511494
1-Methyl-5-{[(phenylethyl)amino]sulfonyl}indolin-2-one
CID 3163725
N-cyclohexyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3647908
N-(2-methylphenyl)-1-propionylindoline-5-sulfonamide
CID 3652315
N,N-diethyl-6-oxo-5,6-dihydrophenanthridine-2-sulfonamide
CID 6324455
5-(3,5-Dimethyl-piperidine-1-sulfonyl)-1,3-dihydro-indol-2-one
CID 16307044
N-(3-fluoro-4-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3656145
2-(1,2-Dihydro-2-oxo-1-(phenylmethyl)-5-(1-piperidinylsulfonyl)-3H-indol-3-ylidene)propanedinitrile
CID 42618278

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7161317) is N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1.
What is the InChIKey of N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is GDEYSCBSQAECPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-2-3-4-15-5-8-18(9-6-15)22-27(25,26)19-13-16-7-10-20(24)23-12-11-17(14-19)21(16)23/h5-6,8-9,13-14,22H,2-4,7,10-12H2,1H3.
What are the key properties of N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 384.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7161317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).