N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide

C19H12Cl2N2O4S3 — CID 3531853

IUPACN-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide
SMILESO=C(CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1)c1ccc(Cl)s1
InChIInChI=1S/C19H12Cl2N2O4S3/c20-12-3-1-2-4-13(12)23-30(25,26)11-5-6-14-16(9-11)27-19(22-14)28-10-15(24)17-7-8-18(21)29-17/h1-9,23H,10H2
InChIKeyAGEJCIBAJKXYOC-UHFFFAOYSA-N
MW499.42 g/mol
LogP5.97
Rot. Bonds7

About N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide

N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide (PubChem CID 3531853) has the molecular formula C19H12Cl2N2O4S3 and a molecular weight of 499.42 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide
PubChem CID3531853
Molecular FormulaC19H12Cl2N2O4S3
Molecular Weight499.42 g/mol
Exact Mass497.93
IUPAC NameN-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide
SMILESO=C(CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1)c1ccc(Cl)s1
InChIInChI=1S/C19H12Cl2N2O4S3/c20-12-3-1-2-4-13(12)23-30(25,26)11-5-6-14-16(9-11)27-19(22-14)28-10-15(24)17-7-8-18(21)29-17/h1-9,23H,10H2
InChIKeyAGEJCIBAJKXYOC-UHFFFAOYSA-N
XLogP5.97
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide (CID 3531853) is N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide is O=C(CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1)c1ccc(Cl)s1.
What is the InChIKey of N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide?
The InChIKey is AGEJCIBAJKXYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O4S3/c20-12-3-1-2-4-13(12)23-30(25,26)11-5-6-14-16(9-11)27-19(22-14)28-10-15(24)17-7-8-18(21)29-17/h1-9,23H,10H2.
What are the key properties of N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide?
N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide has a molecular weight of 499.42 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 3531853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).