(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

C30H33BrFN3O4S — CID 100560672

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33BrFN3O4S/c1-22(30(37)33-25-13-4-2-5-14-25)34(20-23-11-10-12-24(31)19-23)29(36)21-35(28-18-9-8-17-27(28)32)40(38,39)26-15-6-3-7-16-26/h3,6-12,15-19,22,25H,2,4-5,13-14,20-21H2,1H3,(H,33,37)/t22-/m1/s1
InChIKeyNWEXEQFPHHBUIE-JOCHJYFZSA-N
MW630.58 g/mol
LogP5.65
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100560672) has the molecular formula C30H33BrFN3O4S and a molecular weight of 630.58 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100560672
Molecular FormulaC30H33BrFN3O4S
Molecular Weight630.58 g/mol
Exact Mass629.14
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33BrFN3O4S/c1-22(30(37)33-25-13-4-2-5-14-25)34(20-23-11-10-12-24(31)19-23)29(36)21-35(28-18-9-8-17-27(28)32)40(38,39)26-15-6-3-7-16-26/h3,6-12,15-19,22,25H,2,4-5,13-14,20-21H2,1H3,(H,33,37)/t22-/m1/s1
InChIKeyNWEXEQFPHHBUIE-JOCHJYFZSA-N
XLogP5.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057001
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560405
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174970
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198824
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560912
(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520006
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125101992
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125085894
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132629494
2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249441
(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522353
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175110

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100560672) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is NWEXEQFPHHBUIE-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33BrFN3O4S/c1-22(30(37)33-25-13-4-2-5-14-25)34(20-23-11-10-12-24(31)19-23)29(36)21-35(28-18-9-8-17-27(28)32)40(38,39)26-15-6-3-7-16-26/h3,6-12,15-19,22,25H,2,4-5,13-14,20-21H2,1H3,(H,33,37)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 630.58 g/mol, XLogP of 5.65, 10 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)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100560672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).