(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C36H37ClFN3O4S — CID 100607097

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H37ClFN3O4S/c37-29-20-22-31(23-21-29)41(46(44,45)32-17-8-3-9-18-32)26-35(42)40(25-28-14-10-11-19-33(28)38)34(24-27-12-4-1-5-13-27)36(43)39-30-15-6-2-7-16-30/h1,3-5,8-14,17-23,30,34H,2,6-7,15-16,24-26H2,(H,39,43)/t34-/m0/s1
InChIKeyJBJZZJJFXZLTGD-UMSFTDKQSA-N
MW662.23 g/mol
LogP6.76
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100607097) has the molecular formula C36H37ClFN3O4S and a molecular weight of 662.23 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100607097
Molecular FormulaC36H37ClFN3O4S
Molecular Weight662.23 g/mol
Exact Mass661.22
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H37ClFN3O4S/c37-29-20-22-31(23-21-29)41(46(44,45)32-17-8-3-9-18-32)26-35(42)40(25-28-14-10-11-19-33(28)38)34(24-27-12-4-1-5-13-27)36(43)39-30-15-6-2-7-16-30/h1,3-5,8-14,17-23,30,34H,2,6-7,15-16,24-26H2,(H,39,43)/t34-/m0/s1
InChIKeyJBJZZJJFXZLTGD-UMSFTDKQSA-N
XLogP6.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.23
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075945
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100509535
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125102862
(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100607704
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248546
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125089593
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248577
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125088642
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177606
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100607184
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100514491
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125086010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100607097) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is JBJZZJJFXZLTGD-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H37ClFN3O4S/c37-29-20-22-31(23-21-29)41(46(44,45)32-17-8-3-9-18-32)26-35(42)40(25-28-14-10-11-19-33(28)38)34(24-27-12-4-1-5-13-27)36(43)39-30-15-6-2-7-16-30/h1,3-5,8-14,17-23,30,34H,2,6-7,15-16,24-26H2,(H,39,43)/t34-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 662.23 g/mol, XLogP of 6.76, 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-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100607097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).