(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

C27H28Cl3N3O4S — CID 100504021

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28Cl3N3O4S/c1-3-14-31-27(35)19(2)32(17-20-12-13-24(29)25(30)15-20)26(34)18-33(22-9-7-8-21(28)16-22)38(36,37)23-10-5-4-6-11-23/h4-13,15-16,19H,3,14,17-18H2,1-2H3,(H,31,35)/t19-/m0/s1
InChIKeyRDAVRWXZRSJIBY-IBGZPJMESA-N
MW596.96 g/mol
LogP5.79
Rot. Bonds11

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100504021) has the molecular formula C27H28Cl3N3O4S and a molecular weight of 596.96 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID100504021
Molecular FormulaC27H28Cl3N3O4S
Molecular Weight596.96 g/mol
Exact Mass595.09
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28Cl3N3O4S/c1-3-14-31-27(35)19(2)32(17-20-12-13-24(29)25(30)15-20)26(34)18-33(22-9-7-8-21(28)16-22)38(36,37)23-10-5-4-6-11-23/h4-13,15-16,19H,3,14,17-18H2,1-2H3,(H,31,35)/t19-/m0/s1
InChIKeyRDAVRWXZRSJIBY-IBGZPJMESA-N
XLogP5.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.96
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132690124
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132752345
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504563
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504033
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132690040
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132685153
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697633
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697618
2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132694332
2-[benzyl-[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132686697
2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132695976
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125084527

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100504021) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is RDAVRWXZRSJIBY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28Cl3N3O4S/c1-3-14-31-27(35)19(2)32(17-20-12-13-24(29)25(30)15-20)26(34)18-33(22-9-7-8-21(28)16-22)38(36,37)23-10-5-4-6-11-23/h4-13,15-16,19H,3,14,17-18H2,1-2H3,(H,31,35)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 596.96 g/mol, XLogP of 5.79, 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)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100504021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).