(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C28H32BrN3O4S — CID 100530487

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32BrN3O4S/c1-3-19-30-28(34)22(2)31(20-18-23-10-6-4-7-11-23)27(33)21-32(25-16-14-24(29)15-17-25)37(35,36)26-12-8-5-9-13-26/h4-17,22H,3,18-21H2,1-2H3,(H,30,34)/t22-/m0/s1
InChIKeyPCYVXVZOMQXCIJ-QFIPXVFZSA-N
MW586.55 g/mol
LogP4.63
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100530487) has the molecular formula C28H32BrN3O4S and a molecular weight of 586.55 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100530487
Molecular FormulaC28H32BrN3O4S
Molecular Weight586.55 g/mol
Exact Mass585.13
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32BrN3O4S/c1-3-19-30-28(34)22(2)31(20-18-23-10-6-4-7-11-23)27(33)21-32(25-16-14-24(29)15-17-25)37(35,36)26-12-8-5-9-13-26/h4-17,22H,3,18-21H2,1-2H3,(H,30,34)/t22-/m0/s1
InChIKeyPCYVXVZOMQXCIJ-QFIPXVFZSA-N
XLogP4.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide with MolForge

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530437
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533324
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530460
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132685741
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688109
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
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530954
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530640
2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693762
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132750520
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100530487) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is PCYVXVZOMQXCIJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32BrN3O4S/c1-3-19-30-28(34)22(2)31(20-18-23-10-6-4-7-11-23)27(33)21-32(25-16-14-24(29)15-17-25)37(35,36)26-12-8-5-9-13-26/h4-17,22H,3,18-21H2,1-2H3,(H,30,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 586.55 g/mol, XLogP of 4.63, 12 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)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100530487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).