N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide

C14H11ClN2O3S — CID 110711714

IUPACN-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCc1nc2ccccc2o1)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O3S/c15-10-5-7-11(8-6-10)21(18,19)16-9-14-17-12-3-1-2-4-13(12)20-14/h1-8,16H,9H2
InChIKeyKCVACCNBDRSCTH-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.96
Rot. Bonds4

About N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide

N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide (PubChem CID 110711714) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide
PubChem CID110711714
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCc1nc2ccccc2o1)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O3S/c15-10-5-7-11(8-6-10)21(18,19)16-9-14-17-12-3-1-2-4-13(12)20-14/h1-8,16H,9H2
InChIKeyKCVACCNBDRSCTH-UHFFFAOYSA-N
XLogP2.96
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide (CID 110711714) is N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide is O=S(=O)(NCc1nc2ccccc2o1)c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide?
The InChIKey is KCVACCNBDRSCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-10-5-7-11(8-6-10)21(18,19)16-9-14-17-12-3-1-2-4-13(12)20-14/h1-8,16H,9H2.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide?
N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide has a molecular weight of 322.77 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 110711714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).