(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C28H31Cl2N3O4S — CID 100530954

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-3-17-31-28(35)21(2)32(18-16-22-10-6-4-7-11-22)27(34)20-33(23-14-15-25(29)26(30)19-23)38(36,37)24-12-8-5-9-13-24/h4-15,19,21H,3,16-18,20H2,1-2H3,(H,31,35)/t21-/m1/s1
InChIKeyRRJCCOXAYZVEKA-OAQYLSRUSA-N
MW576.55 g/mol
LogP5.17
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100530954) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100530954
Molecular FormulaC28H31Cl2N3O4S
Molecular Weight576.55 g/mol
Exact Mass575.14
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-3-17-31-28(35)21(2)32(18-16-22-10-6-4-7-11-22)27(34)20-33(23-14-15-25(29)26(30)19-23)38(36,37)24-12-8-5-9-13-24/h4-15,19,21H,3,16-18,20H2,1-2H3,(H,31,35)/t21-/m1/s1
InChIKeyRRJCCOXAYZVEKA-OAQYLSRUSA-N
XLogP5.17
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 ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530811
(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532704
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530437
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530422
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504563
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530640
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 125104337
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132691203
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132685369
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132686471
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132686484
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533324

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100530954) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is RRJCCOXAYZVEKA-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-3-17-31-28(35)21(2)32(18-16-22-10-6-4-7-11-22)27(34)20-33(23-14-15-25(29)26(30)19-23)38(36,37)24-12-8-5-9-13-24/h4-15,19,21H,3,16-18,20H2,1-2H3,(H,31,35)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 576.55 g/mol, XLogP of 5.17, 12 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)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100530954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).