N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

C22H28ClN3O4S2 — CID 55863608

IUPACN-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O4S2/c1-16-5-11-19(12-6-16)32(29,30)26-20(13-15-31-2)22(28)24-14-3-4-21(27)25-18-9-7-17(23)8-10-18/h5-12,20,26H,3-4,13-15H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyRPGNLBHCFGSYTN-UHFFFAOYSA-N
MW498.07 g/mol
LogP3.58
Rot. Bonds12

About N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 55863608) has the molecular formula C22H28ClN3O4S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID55863608
Molecular FormulaC22H28ClN3O4S2
Molecular Weight498.07 g/mol
Exact Mass497.12
IUPAC NameN-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O4S2/c1-16-5-11-19(12-6-16)32(29,30)26-20(13-15-31-2)22(28)24-14-3-4-21(27)25-18-9-7-17(23)8-10-18/h5-12,20,26H,3-4,13-15H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyRPGNLBHCFGSYTN-UHFFFAOYSA-N
XLogP3.58
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
N-(3-butoxypropyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46652731
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
CID 67706855
2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide
CID 43060845
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24551133
2-[(4-chlorophenyl)sulfonylamino]-N-[(4-fluoro-3-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 24575316
4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 30388461
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanyl-N-pentylbutanamide
CID 43002628
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
CID 46532913

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 55863608) is N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is RPGNLBHCFGSYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S2/c1-16-5-11-19(12-6-16)32(29,30)26-20(13-15-31-2)22(28)24-14-3-4-21(27)25-18-9-7-17(23)8-10-18/h5-12,20,26H,3-4,13-15H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 498.07 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55863608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).