2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide

C25H31BrN2O2S — CID 133175258

IUPAC2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H31BrN2O2S/c1-18-8-14-23(15-9-18)31-17-24(29)28(16-20-10-12-21(26)13-11-20)19(2)25(30)27-22-6-4-3-5-7-22/h8-15,19,22H,3-7,16-17H2,1-2H3,(H,27,30)
InChIKeySKAGNUZLDXGCBL-UHFFFAOYSA-N
MW503.51 g/mol
LogP5.72
Rot. Bonds8

About 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide

2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175258) has the molecular formula C25H31BrN2O2S and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
PubChem CID133175258
Molecular FormulaC25H31BrN2O2S
Molecular Weight503.51 g/mol
Exact Mass502.13
IUPAC Name2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H31BrN2O2S/c1-18-8-14-23(15-9-18)31-17-24(29)28(16-20-10-12-21(26)13-11-20)19(2)25(30)27-22-6-4-3-5-7-22/h8-15,19,22H,3-7,16-17H2,1-2H3,(H,27,30)
InChIKeySKAGNUZLDXGCBL-UHFFFAOYSA-N
XLogP5.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 100565715
2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132985536
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 132616694
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132614825
N-cyclopentyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132611644
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 132984702
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731338
2-[(3-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 133193986
(2R)-2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclohexylpropanamide
CID 100565947
(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 100522257
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132619785
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)sulfanylacetyl]-(2-phenylethyl)amino]propanamide
CID 100516837

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide (CID 133175258) is 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide is Cc1ccc(SCC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is SKAGNUZLDXGCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O2S/c1-18-8-14-23(15-9-18)31-17-24(29)28(16-20-10-12-21(26)13-11-20)19(2)25(30)27-22-6-4-3-5-7-22/h8-15,19,22H,3-7,16-17H2,1-2H3,(H,27,30).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide?
2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 503.51 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).