2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide

C22H20BrClN2O3S2 — CID 51343359

IUPAC2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
SMILESO=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C22H20BrClN2O3S2/c23-17-6-10-19(11-7-17)26(31(28,29)21-4-2-1-3-5-21)16-22(27)25-14-15-30-20-12-8-18(24)9-13-20/h1-13H,14-16H2,(H,25,27)
InChIKeyOZWQQQANAXZSLI-UHFFFAOYSA-N
MW539.90 g/mol
LogP5.21
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide (PubChem CID 51343359) has the molecular formula C22H20BrClN2O3S2 and a molecular weight of 539.90 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
PubChem CID51343359
Molecular FormulaC22H20BrClN2O3S2
Molecular Weight539.90 g/mol
Exact Mass537.98
IUPAC Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
SMILESO=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C22H20BrClN2O3S2/c23-17-6-10-19(11-7-17)26(31(28,29)21-4-2-1-3-5-21)16-22(27)25-14-15-30-20-12-8-18(24)9-13-20/h1-13H,14-16H2,(H,25,27)
InChIKeyOZWQQQANAXZSLI-UHFFFAOYSA-N
XLogP5.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.90
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343251
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2176573
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30242190
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343778
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51343326
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51343725
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2267149
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
CID 28589257
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344397
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(3-methoxypropyl)acetamide
CID 30169579
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892382

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide (CID 51343359) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide is O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
The InChIKey is OZWQQQANAXZSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O3S2/c23-17-6-10-19(11-7-17)26(31(28,29)21-4-2-1-3-5-21)16-22(27)25-14-15-30-20-12-8-18(24)9-13-20/h1-13H,14-16H2,(H,25,27).
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide has a molecular weight of 539.90 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 51343359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).