(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C29H34ClN3O4S — CID 100632562

IUPAC(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H34ClN3O4S/c1-3-20-31-29(35)27(4-2)32(21-19-23-11-7-5-8-12-23)28(34)22-33(25-13-9-6-10-14-25)38(36,37)26-17-15-24(30)16-18-26/h5-18,27H,3-4,19-22H2,1-2H3,(H,31,35)/t27-/m0/s1
InChIKeyZGJCQKJECCDFFY-MHZLTWQESA-N
MW556.13 g/mol
LogP4.91
Rot. Bonds13

About (2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100632562) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is (2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100632562
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H34ClN3O4S/c1-3-20-31-29(35)27(4-2)32(21-19-23-11-7-5-8-12-23)28(34)22-33(25-13-9-6-10-14-25)38(36,37)26-17-15-24(30)16-18-26/h5-18,27H,3-4,19-22H2,1-2H3,(H,31,35)/t27-/m0/s1
InChIKeyZGJCQKJECCDFFY-MHZLTWQESA-N
XLogP4.91
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632234
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132686471
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132686473
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978
(2R)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100631806
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132695639
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530437
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100629911
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635971
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100553420
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628459
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100632562) is (2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is ZGJCQKJECCDFFY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-3-20-31-29(35)27(4-2)32(21-19-23-11-7-5-8-12-23)28(34)22-33(25-13-9-6-10-14-25)38(36,37)26-17-15-24(30)16-18-26/h5-18,27H,3-4,19-22H2,1-2H3,(H,31,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 556.13 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100632562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).