(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C34H35ClFN3O4S — CID 100647369

IUPAC(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H35ClFN3O4S/c1-2-3-22-37-34(41)32(23-26-12-6-4-7-13-26)38(24-27-14-10-11-17-31(27)36)33(40)25-39(29-15-8-5-9-16-29)44(42,43)30-20-18-28(35)19-21-30/h4-21,32H,2-3,22-25H2,1H3,(H,37,41)/t32-/m1/s1
InChIKeyRRQOSECTLGQBSU-JGCGQSQUSA-N
MW636.19 g/mol
LogP6.23
Rot. Bonds14

About (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100647369) has the molecular formula C34H35ClFN3O4S and a molecular weight of 636.19 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100647369
Molecular FormulaC34H35ClFN3O4S
Molecular Weight636.19 g/mol
Exact Mass635.20
IUPAC Name(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H35ClFN3O4S/c1-2-3-22-37-34(41)32(23-26-12-6-4-7-13-26)38(24-27-14-10-11-17-31(27)36)33(40)25-39(29-15-8-5-9-16-29)44(42,43)30-20-18-28(35)19-21-30/h4-21,32H,2-3,22-25H2,1H3,(H,37,41)/t32-/m1/s1
InChIKeyRRQOSECTLGQBSU-JGCGQSQUSA-N
XLogP6.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.19
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100644640
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100637443
(2S)-N-butyl-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100644623
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132641692
(2R)-N-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100648484
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 100644538
(2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100647877
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100675975
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100653758
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207521
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100644722
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607049

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100647369) is (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is RRQOSECTLGQBSU-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H35ClFN3O4S/c1-2-3-22-37-34(41)32(23-26-12-6-4-7-13-26)38(24-27-14-10-11-17-31(27)36)33(40)25-39(29-15-8-5-9-16-29)44(42,43)30-20-18-28(35)19-21-30/h4-21,32H,2-3,22-25H2,1H3,(H,37,41)/t32-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 636.19 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100647369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).