(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

C25H31BrFN3O4S — CID 100556281

IUPAC(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C25H31BrFN3O4S/c1-18(25(32)28-20-11-4-3-5-12-20)29(16-19-10-6-8-14-22(19)27)24(31)17-30(35(2,33)34)23-15-9-7-13-21(23)26/h6-10,13-15,18,20H,3-5,11-12,16-17H2,1-2H3,(H,28,32)/t18-/m1/s1
InChIKeyBUNOOWLZXMFMEC-GOSISDBHSA-N
MW568.51 g/mol
LogP4.22
Rot. Bonds9

About (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100556281) has the molecular formula C25H31BrFN3O4S and a molecular weight of 568.51 g/mol. Its IUPAC name is (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100556281
Molecular FormulaC25H31BrFN3O4S
Molecular Weight568.51 g/mol
Exact Mass567.12
IUPAC Name(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C25H31BrFN3O4S/c1-18(25(32)28-20-11-4-3-5-12-20)29(16-19-10-6-8-14-22(19)27)24(31)17-30(35(2,33)34)23-15-9-7-13-21(23)26/h6-10,13-15,18,20H,3-5,11-12,16-17H2,1-2H3,(H,28,32)/t18-/m1/s1
InChIKeyBUNOOWLZXMFMEC-GOSISDBHSA-N
XLogP4.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133174754
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 133174890
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555927
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132622658
(2R)-N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100557088
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133198665
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174826
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198591
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100550659
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125083880
N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133251285
(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100557515

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100556281) is (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is BUNOOWLZXMFMEC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31BrFN3O4S/c1-18(25(32)28-20-11-4-3-5-12-20)29(16-19-10-6-8-14-22(19)27)24(31)17-30(35(2,33)34)23-15-9-7-13-21(23)26/h6-10,13-15,18,20H,3-5,11-12,16-17H2,1-2H3,(H,28,32)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 568.51 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100556281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).