2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide

C27H21N3O4S2 — CID 23101518

IUPAC2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESO=C(CSc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C27H21N3O4S2/c31-26(28-20-12-10-19(11-13-20)27-29-24-8-4-5-9-25(24)34-27)18-35-22-16-14-21(15-17-22)30-36(32,33)23-6-2-1-3-7-23/h1-17,30H,18H2,(H,28,31)
InChIKeyKJSDXAYXSQIBCW-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.03
Rot. Bonds8

About 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide

2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 23101518) has the molecular formula C27H21N3O4S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
PubChem CID23101518
Molecular FormulaC27H21N3O4S2
Molecular Weight515.62 g/mol
Exact Mass515.10
IUPAC Name2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
SMILESO=C(CSc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C27H21N3O4S2/c31-26(28-20-12-10-19(11-13-20)27-29-24-8-4-5-9-25(24)34-27)18-35-22-16-14-21(15-17-22)30-36(32,33)23-6-2-1-3-7-23/h1-17,30H,18H2,(H,28,31)
InChIKeyKJSDXAYXSQIBCW-UHFFFAOYSA-N
XLogP6.03
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid
CID 22781476
N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 23100939
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 21169188
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-phenylacetamide
CID 22776004
4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897122
N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 17296581
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 94841476
5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid
CID 58937205
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzenesulfonamide
CID 155560132
5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid
CID 763458
N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzenesulfonamide
CID 1362301
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 155559479

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide (CID 23101518) is 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide is O=C(CSc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide?
The InChIKey is KJSDXAYXSQIBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S2/c31-26(28-20-12-10-19(11-13-20)27-29-24-8-4-5-9-25(24)34-27)18-35-22-16-14-21(15-17-22)30-36(32,33)23-6-2-1-3-7-23/h1-17,30H,18H2,(H,28,31).
What are the key properties of 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide?
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide has a molecular weight of 515.62 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 23101518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).