N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide

C22H26N2O3S — CID 7527025

IUPACN-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)cc1
InChIInChI=1S/C22H26N2O3S/c1-2-3-5-16-7-10-19(11-8-16)23-28(26,27)20-14-17-6-4-13-24-21(25)12-9-18(15-20)22(17)24/h7-8,10-11,14-15,23H,2-6,9,12-13H2,1H3
InChIKeyOUXWKQNRMFQQCI-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.06
Rot. Bonds6

About N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide

N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide (PubChem CID 7527025) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
PubChem CID7527025
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)cc1
InChIInChI=1S/C22H26N2O3S/c1-2-3-5-16-7-10-19(11-8-16)23-28(26,27)20-14-17-6-4-13-24-21(25)12-9-18(15-20)22(17)24/h7-8,10-11,14-15,23H,2-6,9,12-13H2,1H3
InChIKeyOUXWKQNRMFQQCI-UHFFFAOYSA-N
XLogP4.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide
CID 7527140
N-(4-butylphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822486
2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 22584686
N-(3,4-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527133
N-(4-ethoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526394
N-(3,5-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527106
4-methyl-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide
CID 7527009
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 16823325
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate
CID 7526497
N-(2-ethoxyphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7161405
N-(3-methoxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527094
4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzamide
CID 7526515

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The IUPAC name of N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide (CID 7527025) is N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The canonical SMILES for N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide is CCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The InChIKey is OUXWKQNRMFQQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-2-3-5-16-7-10-19(11-8-16)23-28(26,27)20-14-17-6-4-13-24-21(25)12-9-18(15-20)22(17)24/h7-8,10-11,14-15,23H,2-6,9,12-13H2,1H3.
What are the key properties of N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide has a molecular weight of 398.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide is sourced from PubChem (CID 7527025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).