(2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

C31H36BrN3O5S — CID 100567776

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H36BrN3O5S/c1-23(31(37)33-26-9-5-3-6-10-26)34(21-24-13-15-25(32)16-14-24)30(36)22-35(41(2,38)39)27-17-19-29(20-18-27)40-28-11-7-4-8-12-28/h4,7-8,11-20,23,26H,3,5-6,9-10,21-22H2,1-2H3,(H,33,37)/t23-/m1/s1
InChIKeySTODIVKXTDPYGC-HSZRJFAPSA-N
MW642.62 g/mol
LogP5.87
Rot. Bonds11

About (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100567776) has the molecular formula C31H36BrN3O5S and a molecular weight of 642.62 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100567776
Molecular FormulaC31H36BrN3O5S
Molecular Weight642.62 g/mol
Exact Mass641.16
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H36BrN3O5S/c1-23(31(37)33-26-9-5-3-6-10-26)34(21-24-13-15-25(32)16-14-24)30(36)22-35(41(2,38)39)27-17-19-29(20-18-27)40-28-11-7-4-8-12-28/h4,7-8,11-20,23,26H,3,5-6,9-10,21-22H2,1-2H3,(H,33,37)/t23-/m1/s1
InChIKeySTODIVKXTDPYGC-HSZRJFAPSA-N
XLogP5.87
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132627052
2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196434
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125074381
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567413
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132619617
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567632
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125091443
(2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567472
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100513525
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132635246
(2S)-2-[benzyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573321
2-[benzyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175713

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 100567776) is (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is STODIVKXTDPYGC-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H36BrN3O5S/c1-23(31(37)33-26-9-5-3-6-10-26)34(21-24-13-15-25(32)16-14-24)30(36)22-35(41(2,38)39)27-17-19-29(20-18-27)40-28-11-7-4-8-12-28/h4,7-8,11-20,23,26H,3,5-6,9-10,21-22H2,1-2H3,(H,33,37)/t23-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 642.62 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100567776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).