(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C29H34ClN3O4S — CID 100530811

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O4S/c1-4-18-31-29(35)23(3)32(19-17-24-11-7-5-8-12-24)28(34)21-33(25-16-15-22(2)27(30)20-25)38(36,37)26-13-9-6-10-14-26/h5-16,20,23H,4,17-19,21H2,1-3H3,(H,31,35)/t23-/m1/s1
InChIKeyLLSQVJJQPZAMHE-HSZRJFAPSA-N
MW556.13 g/mol
LogP4.83
Rot. Bonds12

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

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100530811) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100530811
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O4S/c1-4-18-31-29(35)23(3)32(19-17-24-11-7-5-8-12-24)28(34)21-33(25-16-15-22(2)27(30)20-25)38(36,37)26-13-9-6-10-14-26/h5-16,20,23H,4,17-19,21H2,1-3H3,(H,31,35)/t23-/m1/s1
InChIKeyLLSQVJJQPZAMHE-HSZRJFAPSA-N
XLogP4.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide with MolForge

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530954
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628459
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132691203
(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)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530640
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132685369
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 132632240
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533324
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530487
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132686484
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132686471

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100530811) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is LLSQVJJQPZAMHE-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-4-18-31-29(35)23(3)32(19-17-24-11-7-5-8-12-24)28(34)21-33(25-16-15-22(2)27(30)20-25)38(36,37)26-13-9-6-10-14-26/h5-16,20,23H,4,17-19,21H2,1-3H3,(H,31,35)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 556.13 g/mol, XLogP of 4.83, 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-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100530811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).