2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide

C25H26Cl2N2O3S — CID 30305612

IUPAC2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26Cl2N2O3S/c1-18(2)15-24(19-9-5-3-6-10-19)28-25(30)17-29(20-13-14-22(26)23(27)16-20)33(31,32)21-11-7-4-8-12-21/h3-14,16,18,24H,15,17H2,1-2H3,(H,28,30)/t24-/m1/s1
InChIKeyKSSSZTJUZZXWRL-XMMPIXPASA-N
MW505.47 g/mol
LogP6.09
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 30305612) has the molecular formula C25H26Cl2N2O3S and a molecular weight of 505.47 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
PubChem CID30305612
Molecular FormulaC25H26Cl2N2O3S
Molecular Weight505.47 g/mol
Exact Mass504.10
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26Cl2N2O3S/c1-18(2)15-24(19-9-5-3-6-10-19)28-25(30)17-29(20-13-14-22(26)23(27)16-20)33(31,32)21-11-7-4-8-12-21/h3-14,16,18,24H,15,17H2,1-2H3,(H,28,30)/t24-/m1/s1
InChIKeyKSSSZTJUZZXWRL-XMMPIXPASA-N
XLogP6.09
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 ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1S)-1-phenylpropyl]acetamide
CID 30305609
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902120
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902138
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43875315
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30304078
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 92673457
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902013
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305941
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92673496
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 30305594
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43901953
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902492

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (CID 30305612) is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is CC(C)C[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is KSSSZTJUZZXWRL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26Cl2N2O3S/c1-18(2)15-24(19-9-5-3-6-10-19)28-25(30)17-29(20-13-14-22(26)23(27)16-20)33(31,32)21-11-7-4-8-12-21/h3-14,16,18,24H,15,17H2,1-2H3,(H,28,30)/t24-/m1/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 505.47 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 30305612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).