(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide

C31H29Cl2N3O4S — CID 100657300

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H29Cl2N3O4S/c1-34-31(38)29(19-23-11-5-2-6-12-23)35(21-24-13-7-3-8-14-24)30(37)22-36(28-18-17-25(32)20-27(28)33)41(39,40)26-15-9-4-10-16-26/h2-18,20,29H,19,21-22H2,1H3,(H,34,38)/t29-/m1/s1
InChIKeyOYEXKLGCFNQPRK-GDLZYMKVSA-N
MW610.56 g/mol
LogP5.57
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide (PubChem CID 100657300) has the molecular formula C31H29Cl2N3O4S and a molecular weight of 610.56 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
PubChem CID100657300
Molecular FormulaC31H29Cl2N3O4S
Molecular Weight610.56 g/mol
Exact Mass609.13
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H29Cl2N3O4S/c1-34-31(38)29(19-23-11-5-2-6-12-23)35(21-24-13-7-3-8-14-24)30(37)22-36(28-18-17-25(32)20-27(28)33)41(39,40)26-15-9-4-10-16-26/h2-18,20,29H,19,21-22H2,1H3,(H,34,38)/t29-/m1/s1
InChIKeyOYEXKLGCFNQPRK-GDLZYMKVSA-N
XLogP5.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100684398
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100675827
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
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100667268
(2S)-2-[benzyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100661049
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211967
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107840
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100656945
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100687824
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132639868
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132689967

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide (CID 100657300) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide?
The InChIKey is OYEXKLGCFNQPRK-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29Cl2N3O4S/c1-34-31(38)29(19-23-11-5-2-6-12-23)35(21-24-13-7-3-8-14-24)30(37)22-36(28-18-17-25(32)20-27(28)33)41(39,40)26-15-9-4-10-16-26/h2-18,20,29H,19,21-22H2,1H3,(H,34,38)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 610.56 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100657300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).