2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C33H40BrN3O4S — CID 133253239

IUPAC2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C33H40BrN3O4S/c1-3-27-14-10-11-17-30(27)37(42(2,40)41)24-32(38)36(23-26-18-20-28(34)21-19-26)31(22-25-12-6-4-7-13-25)33(39)35-29-15-8-5-9-16-29/h4,6-7,10-14,17-21,29,31H,3,5,8-9,15-16,22-24H2,1-2H3,(H,35,39)
InChIKeySJLRPYDDTXZARV-UHFFFAOYSA-N
MW654.67 g/mol
LogP5.87
Rot. Bonds12

About 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133253239) has the molecular formula C33H40BrN3O4S and a molecular weight of 654.67 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133253239
Molecular FormulaC33H40BrN3O4S
Molecular Weight654.67 g/mol
Exact Mass653.19
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C33H40BrN3O4S/c1-3-27-14-10-11-17-30(27)37(42(2,40)41)24-32(38)36(23-26-18-20-28(34)21-19-26)31(22-25-12-6-4-7-13-25)33(39)35-29-15-8-5-9-16-29/h4,6-7,10-14,17-21,29,31H,3,5,8-9,15-16,22-24H2,1-2H3,(H,35,39)
InChIKeySJLRPYDDTXZARV-UHFFFAOYSA-N
XLogP5.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100635957
(2S)-2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573335
(2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573038
(2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100525443
2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635744
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177692
(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125068872
(2R)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125077686
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253238
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505940
(2S)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100525328
(2S)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100575091

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133253239) is 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is SJLRPYDDTXZARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN3O4S/c1-3-27-14-10-11-17-30(27)37(42(2,40)41)24-32(38)36(23-26-18-20-28(34)21-19-26)31(22-25-12-6-4-7-13-25)33(39)35-29-15-8-5-9-16-29/h4,6-7,10-14,17-21,29,31H,3,5,8-9,15-16,22-24H2,1-2H3,(H,35,39).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 654.67 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133253239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).