4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide

C21H22Cl2N4O3S — CID 99949271

IUPAC4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCc1ccc(-n2ccnc2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2N4O3S/c1-31(29,30)27(20-13-17(22)6-9-19(20)23)11-2-3-21(28)25-14-16-4-7-18(8-5-16)26-12-10-24-15-26/h4-10,12-13,15H,2-3,11,14H2,1H3,(H,25,28)
InChIKeyXIXAMBNOXLWRNV-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.04
Rot. Bonds9

About 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide (PubChem CID 99949271) has the molecular formula C21H22Cl2N4O3S and a molecular weight of 481.41 g/mol. Its IUPAC name is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide
PubChem CID99949271
Molecular FormulaC21H22Cl2N4O3S
Molecular Weight481.41 g/mol
Exact Mass480.08
IUPAC Name4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCc1ccc(-n2ccnc2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2N4O3S/c1-31(29,30)27(20-13-17(22)6-9-19(20)23)11-2-3-21(28)25-14-16-4-7-18(8-5-16)26-12-10-24-15-26/h4-10,12-13,15H,2-3,11,14H2,1H3,(H,25,28)
InChIKeyXIXAMBNOXLWRNV-UHFFFAOYSA-N
XLogP4.04
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 28636998
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 21367254
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 38001939
4-(2,5-dichloro-N-methylsulfonylanilino)-N-propylbutanamide
CID 21367329
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 21366810
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 92678156
N-[(4-imidazol-1-ylphenyl)methyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 46772606
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 99957374
N-[(4-imidazol-1-ylphenyl)methyl]-5-methoxypentanamide
CID 86872246
N-[2-(2,5-dichloro-N-methylsulfonylanilino)ethyl]pentanamide
CID 113071973
N-[(4-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285185
N-[(4-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 9173648

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide?
The IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide (CID 99949271) is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide?
The canonical SMILES for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide is CS(=O)(=O)N(CCCC(=O)NCc1ccc(-n2ccnc2)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide?
The InChIKey is XIXAMBNOXLWRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3S/c1-31(29,30)27(20-13-17(22)6-9-19(20)23)11-2-3-21(28)25-14-16-4-7-18(8-5-16)26-12-10-24-15-26/h4-10,12-13,15H,2-3,11,14H2,1H3,(H,25,28).
What are the key properties of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide?
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide has a molecular weight of 481.41 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 99949271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).