N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C18H17ClN2O4S — CID 7287022

IUPACN-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-25-16-5-4-13(10-15(16)19)20-26(23,24)14-7-11-3-2-6-21-17(22)9-12(8-14)18(11)21/h4-5,7-8,10,20H,2-3,6,9H2,1H3
InChIKeyZQKQQKFNOZOHFY-UHFFFAOYSA-N
MW392.86 g/mol
LogP2.98
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7287022) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7287022
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-25-16-5-4-13(10-15(16)19)20-26(23,24)14-7-11-3-2-6-21-17(22)9-12(8-14)18(11)21/h4-5,7-8,10,20H,2-3,6,9H2,1H3
InChIKeyZQKQQKFNOZOHFY-UHFFFAOYSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7287011
(3S)-N-(3-chloro-4-methoxyphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526851
N-(3,4-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527133
N-(3-chloro-4-methylphenyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46764647
2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 22584686
3-chloro-N-(1-ethyl-2-oxo-3H-indol-5-yl)-4-methoxybenzenesulfonamide
CID 41342461
N-(3,5-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527106
N-(5-chloro-2-methoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526500
N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide
CID 7527140
4-chloro-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide
CID 808097
3,4-dichloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 17495368
N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7287024

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7287022) is N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is COc1ccc(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is ZQKQQKFNOZOHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-25-16-5-4-13(10-15(16)19)20-26(23,24)14-7-11-3-2-6-21-17(22)9-12(8-14)18(11)21/h4-5,7-8,10,20H,2-3,6,9H2,1H3.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 392.86 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7287022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).