(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C34H36ClN3O4S — CID 100709556

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H36ClN3O4S/c1-25(2)28-16-20-30(21-17-28)38(43(41,42)31-12-8-5-9-13-31)24-33(39)37(23-27-14-18-29(35)19-15-27)32(34(40)36-3)22-26-10-6-4-7-11-26/h4-21,25,32H,22-24H2,1-3H3,(H,36,40)/t32-/m0/s1
InChIKeyRRZVBVJWLFNDDA-YTTGMZPUSA-N
MW618.20 g/mol
LogP6.04
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100709556) has the molecular formula C34H36ClN3O4S and a molecular weight of 618.20 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100709556
Molecular FormulaC34H36ClN3O4S
Molecular Weight618.20 g/mol
Exact Mass617.21
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H36ClN3O4S/c1-25(2)28-16-20-30(21-17-28)38(43(41,42)31-12-8-5-9-13-31)24-33(39)37(23-27-14-18-29(35)19-15-27)32(34(40)36-3)22-26-10-6-4-7-11-26/h4-21,25,32H,22-24H2,1-3H3,(H,36,40)/t32-/m0/s1
InChIKeyRRZVBVJWLFNDDA-YTTGMZPUSA-N
XLogP6.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.20
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683648
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132635870
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132633715
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132644042
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231445
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100684801
(2R)-2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100657730
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100687251
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100656155
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132634506
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195147
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100501642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100709556) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is RRZVBVJWLFNDDA-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H36ClN3O4S/c1-25(2)28-16-20-30(21-17-28)38(43(41,42)31-12-8-5-9-13-31)24-33(39)37(23-27-14-18-29(35)19-15-27)32(34(40)36-3)22-26-10-6-4-7-11-26/h4-21,25,32H,22-24H2,1-3H3,(H,36,40)/t32-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 618.20 g/mol, XLogP of 6.04, 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-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100709556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).