2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide

C30H38N2O3S — CID 123764668

IUPAC2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESC=C(C)C=C(C=CC)N(C(C(=O)NC1CCCCC1)c1ccccc1C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C30H38N2O3S/c1-5-14-27(21-23(2)3)32(36(34,35)22-25-16-8-6-9-17-25)29(28-20-13-12-15-24(28)4)30(33)31-26-18-10-7-11-19-26/h5-6,8-9,12-17,20-21,26,29H,2,7,10-11,18-19,22H2,1,3-4H3,(H,31,33)
InChIKeyARENKZHSZQYVIZ-UHFFFAOYSA-N
MW506.71 g/mol
LogP6.35
Rot. Bonds10

About 2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide

2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide (PubChem CID 123764668) has the molecular formula C30H38N2O3S and a molecular weight of 506.71 g/mol. Its IUPAC name is 2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
PubChem CID123764668
Molecular FormulaC30H38N2O3S
Molecular Weight506.71 g/mol
Exact Mass506.26
IUPAC Name2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESC=C(C)C=C(C=CC)N(C(C(=O)NC1CCCCC1)c1ccccc1C)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C30H38N2O3S/c1-5-14-27(21-23(2)3)32(36(34,35)22-25-16-8-6-9-17-25)29(28-20-13-12-15-24(28)4)30(33)31-26-18-10-7-11-19-26/h5-6,8-9,12-17,20-21,26,29H,2,7,10-11,18-19,22H2,1,3-4H3,(H,31,33)
InChIKeyARENKZHSZQYVIZ-UHFFFAOYSA-N
XLogP6.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide
CID 123315156
N-cyclohexyl-2-[2-methylhepta-1,3,5-trien-4-yl-[2-(2-methylimidazol-1-yl)acetyl]amino]-2-(2-methylphenyl)acetamide
CID 123401759
N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide
CID 154926643
2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 123415010
2-benzylsulfonyl-N-cycloheptylpropanamide
CID 46589032
2-chloro-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 62226466
N-cyclohexyl-2-[[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-[2-(4-hydroxyphenyl)acetyl]amino]-2-(2-methylphenyl)acetamide
CID 163795286
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 4086572
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809836
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809840
3-(cyclopentylamino)-2-(2-methylphenyl)propanoic acid
CID 117244178
N-cycloheptyl-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]acetamide
CID 81363494

Frequently Asked Questions

What is the IUPAC name of 2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide (CID 123764668) is 2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide is C=C(C)C=C(C=CC)N(C(C(=O)NC1CCCCC1)c1ccccc1C)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The InChIKey is ARENKZHSZQYVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3S/c1-5-14-27(21-23(2)3)32(36(34,35)22-25-16-8-6-9-17-25)29(28-20-13-12-15-24(28)4)30(33)31-26-18-10-7-11-19-26/h5-6,8-9,12-17,20-21,26,29H,2,7,10-11,18-19,22H2,1,3-4H3,(H,31,33).
What are the key properties of 2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide has a molecular weight of 506.71 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 123764668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).