4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide

C25H26Cl2N2O3S — CID 43885295

IUPAC4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide
SMILESCc1ccccc1C(NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C25H26Cl2N2O3S/c1-18-9-6-7-12-21(18)25(19-10-4-3-5-11-19)28-24(30)13-8-16-29(33(2,31)32)23-17-20(26)14-15-22(23)27/h3-7,9-12,14-15,17,25H,8,13,16H2,1-2H3,(H,28,30)
InChIKeyAVLWJZFQZFWGGZ-UHFFFAOYSA-N
MW505.47 g/mol
LogP5.75
Rot. Bonds9

About 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide (PubChem CID 43885295) has the molecular formula C25H26Cl2N2O3S and a molecular weight of 505.47 g/mol. Its IUPAC name is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide
PubChem CID43885295
Molecular FormulaC25H26Cl2N2O3S
Molecular Weight505.47 g/mol
Exact Mass504.10
IUPAC Name4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide
SMILESCc1ccccc1C(NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C25H26Cl2N2O3S/c1-18-9-6-7-12-21(18)25(19-10-4-3-5-11-19)28-24(30)13-8-16-29(33(2,31)32)23-17-20(26)14-15-22(23)27/h3-7,9-12,14-15,17,25H,8,13,16H2,1-2H3,(H,28,30)
InChIKeyAVLWJZFQZFWGGZ-UHFFFAOYSA-N
XLogP5.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide
CID 28579235
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 93486320
4-(2-methoxy-N-methylsulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]butanamide
CID 125052831
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43885253
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43905455
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)-phenylmethyl]butanamide
CID 133186861
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]propanamide
CID 46772725
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 92671427
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
CID 133256896
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
CID 133201653
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 21366810
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide?
The IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide (CID 43885295) is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide.
What is the SMILES notation for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide?
The canonical SMILES for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide is Cc1ccccc1C(NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide?
The InChIKey is AVLWJZFQZFWGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3S/c1-18-9-6-7-12-21(18)25(19-10-4-3-5-11-19)28-24(30)13-8-16-29(33(2,31)32)23-17-20(26)14-15-22(23)27/h3-7,9-12,14-15,17,25H,8,13,16H2,1-2H3,(H,28,30).
What are the key properties of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide?
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide has a molecular weight of 505.47 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide is sourced from PubChem (CID 43885295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).