2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C32H30Cl3N3O4S — CID 132644382

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H30Cl3N3O4S/c1-2-36-32(40)30(19-23-11-5-3-6-12-23)37(21-24-13-9-10-16-27(24)33)31(39)22-38(25-17-18-28(34)29(35)20-25)43(41,42)26-14-7-4-8-15-26/h3-18,20,30H,2,19,21-22H2,1H3,(H,36,40)
InChIKeyRIMSGCQIPDYDQN-UHFFFAOYSA-N
MW659.04 g/mol
LogP6.62
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132644382) has the molecular formula C32H30Cl3N3O4S and a molecular weight of 659.04 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132644382
Molecular FormulaC32H30Cl3N3O4S
Molecular Weight659.04 g/mol
Exact Mass657.10
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H30Cl3N3O4S/c1-2-36-32(40)30(19-23-11-5-3-6-12-23)37(21-24-13-9-10-16-27(24)33)31(39)22-38(25-17-18-28(34)29(35)20-25)43(41,42)26-14-7-4-8-15-26/h3-18,20,30H,2,19,21-22H2,1H3,(H,36,40)
InChIKeyRIMSGCQIPDYDQN-UHFFFAOYSA-N
XLogP6.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.04
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642007
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132636310
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639908
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255935
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642043
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100586687
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644377
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742946
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207056
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646454
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643800
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132697646

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132644382) is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is RIMSGCQIPDYDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl3N3O4S/c1-2-36-32(40)30(19-23-11-5-3-6-12-23)37(21-24-13-9-10-16-27(24)33)31(39)22-38(25-17-18-28(34)29(35)20-25)43(41,42)26-14-7-4-8-15-26/h3-18,20,30H,2,19,21-22H2,1H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 659.04 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132644382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).