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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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).