2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide

C23H29ClN2O3S2 — CID 30200870

IUPAC2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
SMILESO=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCCSC1CCCCC1
InChIInChI=1S/C23H29ClN2O3S2/c24-19-9-7-10-20(17-19)26(31(28,29)22-13-5-2-6-14-22)18-23(27)25-15-8-16-30-21-11-3-1-4-12-21/h2,5-7,9-10,13-14,17,21H,1,3-4,8,11-12,15-16,18H2,(H,25,27)
InChIKeyFKIHIOSKQFLQPT-UHFFFAOYSA-N
MW481.08 g/mol
LogP5.11
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide

2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide (PubChem CID 30200870) has the molecular formula C23H29ClN2O3S2 and a molecular weight of 481.08 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
PubChem CID30200870
Molecular FormulaC23H29ClN2O3S2
Molecular Weight481.08 g/mol
Exact Mass480.13
IUPAC Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
SMILESO=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCCSC1CCCCC1
InChIInChI=1S/C23H29ClN2O3S2/c24-19-9-7-10-20(17-19)26(31(28,29)22-13-5-2-6-14-22)18-23(27)25-15-8-16-30-21-11-3-1-4-12-21/h2,5-7,9-10,13-14,17,21H,1,3-4,8,11-12,15-16,18H2,(H,25,27)
InChIKeyFKIHIOSKQFLQPT-UHFFFAOYSA-N
XLogP5.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.08
LogP ≤ 55.11
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)-3-chloroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide
CID 126029711
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30202134
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30252112
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30216463
N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217868
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(2-phenylethyl)acetamide
CID 3138284
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30204081
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexyloxypropyl)acetamide
CID 30213850
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3-cyclohexyloxypropyl)acetamide
CID 30205047
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 30213324
N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 30226368
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227424

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide (CID 30200870) is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide is O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCCSC1CCCCC1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
The InChIKey is FKIHIOSKQFLQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S2/c24-19-9-7-10-20(17-19)26(31(28,29)22-13-5-2-6-14-22)18-23(27)25-15-8-16-30-21-11-3-1-4-12-21/h2,5-7,9-10,13-14,17,21H,1,3-4,8,11-12,15-16,18H2,(H,25,27).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide has a molecular weight of 481.08 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide is sourced from PubChem (CID 30200870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).