5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C16H12ClN3O4S — CID 7647934

IUPAC5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(CC#N)cc3)c(Cl)cc21
InChIInChI=1S/C16H12ClN3O4S/c1-20-13-8-12(17)15(9-14(13)24-16(20)21)25(22,23)19-11-4-2-10(3-5-11)6-7-18/h2-5,8-9,19H,6H2,1H3
InChIKeyUBWJUDOIRZEVHI-UHFFFAOYSA-N
MW377.81 g/mol
LogP2.65
Rot. Bonds4

About 5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 7647934) has the molecular formula C16H12ClN3O4S and a molecular weight of 377.81 g/mol. Its IUPAC name is 5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID7647934
Molecular FormulaC16H12ClN3O4S
Molecular Weight377.81 g/mol
Exact Mass377.02
IUPAC Name5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(CC#N)cc3)c(Cl)cc21
InChIInChI=1S/C16H12ClN3O4S/c1-20-13-8-12(17)15(9-14(13)24-16(20)21)25(22,23)19-11-4-2-10(3-5-11)6-7-18/h2-5,8-9,19H,6H2,1H3
InChIKeyUBWJUDOIRZEVHI-UHFFFAOYSA-N
XLogP2.65
TPSA105.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 3841445
5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 17139154
N-(4-chloro-3-methylphenyl)-3,6-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 70121145
3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 106605805
5,6-dichloro-3-methyl-1,3-benzoxazol-2-one
CID 82184528
3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
CID 2975219
N-(4-tert-butylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713117
5-chloro-2-methoxy-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 20962051
N-(3-ethylphenyl)-3,6-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 70122231
N-(4-chloro-3-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 70124119
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide
CID 7677660

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 7647934) is 5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(CC#N)cc3)c(Cl)cc21.
What is the InChIKey of 5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is UBWJUDOIRZEVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4S/c1-20-13-8-12(17)15(9-14(13)24-16(20)21)25(22,23)19-11-4-2-10(3-5-11)6-7-18/h2-5,8-9,19H,6H2,1H3.
What are the key properties of 5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 377.81 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 7647934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).