2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide

C27H29Cl2N3O4S — CID 132690010

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29Cl2N3O4S/c1-4-30-27(34)20(3)31(17-21-10-8-9-19(2)13-21)26(33)18-32(24-15-22(28)14-23(29)16-24)37(35,36)25-11-6-5-7-12-25/h5-16,20H,4,17-18H2,1-3H3,(H,30,34)
InChIKeyIJALRPBQOZPERA-UHFFFAOYSA-N
MW562.52 g/mol
LogP5.05
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132690010) has the molecular formula C27H29Cl2N3O4S and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132690010
Molecular FormulaC27H29Cl2N3O4S
Molecular Weight562.52 g/mol
Exact Mass561.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29Cl2N3O4S/c1-4-30-27(34)20(3)31(17-21-10-8-9-19(2)13-21)26(33)18-32(24-15-22(28)14-23(29)16-24)37(35,36)25-11-6-5-7-12-25/h5-16,20H,4,17-18H2,1-3H3,(H,30,34)
InChIKeyIJALRPBQOZPERA-UHFFFAOYSA-N
XLogP5.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069796
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100714233
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132689964
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151241
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132690008
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132642344
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132684211
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746343
(2R)-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045498
N-butan-2-yl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132751203
N-ethyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132687871
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100713919

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide (CID 132690010) is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is IJALRPBQOZPERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4S/c1-4-30-27(34)20(3)31(17-21-10-8-9-19(2)13-21)26(33)18-32(24-15-22(28)14-23(29)16-24)37(35,36)25-11-6-5-7-12-25/h5-16,20H,4,17-18H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 562.52 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132690010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).