(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide

C28H31Cl2N3O4S — CID 100541701

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-3-17-31-28(35)25(4-2)32(19-21-11-7-5-8-12-21)27(34)20-33(26-18-22(29)15-16-24(26)30)38(36,37)23-13-9-6-10-14-23/h5-16,18,25H,3-4,17,19-20H2,1-2H3,(H,31,35)/t25-/m0/s1
InChIKeyGHVKPENCKFRCSY-VWLOTQADSA-N
MW576.55 g/mol
LogP5.52
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide (PubChem CID 100541701) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide
PubChem CID100541701
Molecular FormulaC28H31Cl2N3O4S
Molecular Weight576.55 g/mol
Exact Mass575.14
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-3-17-31-28(35)25(4-2)32(19-21-11-7-5-8-12-21)27(34)20-33(26-18-22(29)15-16-24(26)30)38(36,37)23-13-9-6-10-14-23/h5-16,18,25H,3-4,17,19-20H2,1-2H3,(H,31,35)/t25-/m0/s1
InChIKeyGHVKPENCKFRCSY-VWLOTQADSA-N
XLogP5.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132696367
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635971
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635981
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide
CID 100650368
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 100537223
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-tert-butylbutanamide
CID 132748265
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558087
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100527214
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645063
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132695629
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132694067
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132643734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide (CID 100541701) is (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide?
The InChIKey is GHVKPENCKFRCSY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-3-17-31-28(35)25(4-2)32(19-21-11-7-5-8-12-21)27(34)20-33(26-18-22(29)15-16-24(26)30)38(36,37)23-13-9-6-10-14-23/h5-16,18,25H,3-4,17,19-20H2,1-2H3,(H,31,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide has a molecular weight of 576.55 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-propylbutanamide is sourced from PubChem (CID 100541701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).