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

C32H31Cl2N3O4S — CID 100675827

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H31Cl2N3O4S/c1-23-10-9-13-25(18-23)21-36(30(32(39)35-2)19-24-11-5-3-6-12-24)31(38)22-37(29-17-16-26(33)20-28(29)34)42(40,41)27-14-7-4-8-15-27/h3-18,20,30H,19,21-22H2,1-2H3,(H,35,39)/t30-/m0/s1
InChIKeySTHKORVGTHXJII-PMERELPUSA-N
MW624.59 g/mol
LogP5.88
Rot. Bonds11

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

(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100675827) has the molecular formula C32H31Cl2N3O4S and a molecular weight of 624.59 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100675827
Molecular FormulaC32H31Cl2N3O4S
Molecular Weight624.59 g/mol
Exact Mass623.14
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H31Cl2N3O4S/c1-23-10-9-13-25(18-23)21-36(30(32(39)35-2)19-24-11-5-3-6-12-24)31(38)22-37(29-17-16-26(33)20-28(29)34)42(40,41)27-14-7-4-8-15-27/h3-18,20,30H,19,21-22H2,1-2H3,(H,35,39)/t30-/m0/s1
InChIKeySTHKORVGTHXJII-PMERELPUSA-N
XLogP5.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100657300
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100684398
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125098808
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100667268
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100679000
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100675435
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674848
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132637039
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211967
2-[(3-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132632517
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methylbutanamide
CID 132687573
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 132637449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100675827) is (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is STHKORVGTHXJII-PMERELPUSA-N. The full InChI is InChI=1S/C32H31Cl2N3O4S/c1-23-10-9-13-25(18-23)21-36(30(32(39)35-2)19-24-11-5-3-6-12-24)31(38)22-37(29-17-16-26(33)20-28(29)34)42(40,41)27-14-7-4-8-15-27/h3-18,20,30H,19,21-22H2,1-2H3,(H,35,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 624.59 g/mol, XLogP of 5.88, 11 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)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100675827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).