4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide

C25H30N4O5S — CID 25366300

IUPAC4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide
SMILESCOc1ccc([C@@H](NC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c2nccn2C)cc1
InChIInChI=1S/C25H30N4O5S/c1-18(30)19-9-13-22(14-10-19)35(32,33)29(3)16-5-6-23(31)27-24(25-26-15-17-28(25)2)20-7-11-21(34-4)12-8-20/h7-15,17,24H,5-6,16H2,1-4H3,(H,27,31)/t24-/m1/s1
InChIKeyZWRDFLRROXFTAL-XMMPIXPASA-N
MW498.61 g/mol
LogP2.94
Rot. Bonds11

About 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide

4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide (PubChem CID 25366300) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide.

Molecular Properties

Compound Name4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide
PubChem CID25366300
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide
SMILESCOc1ccc([C@@H](NC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c2nccn2C)cc1
InChIInChI=1S/C25H30N4O5S/c1-18(30)19-9-13-22(14-10-19)35(32,33)29(3)16-5-6-23(31)27-24(25-26-15-17-28(25)2)20-7-11-21(34-4)12-8-20/h7-15,17,24H,5-6,16H2,1-4H3,(H,27,31)/t24-/m1/s1
InChIKeyZWRDFLRROXFTAL-XMMPIXPASA-N
XLogP2.94
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
The IUPAC name of 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide (CID 25366300) is 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide.
What is the SMILES notation for 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
The canonical SMILES for 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide is COc1ccc([C@@H](NC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c2nccn2C)cc1.
What is the InChIKey of 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
The InChIKey is ZWRDFLRROXFTAL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-18(30)19-9-13-22(14-10-19)35(32,33)29(3)16-5-6-23(31)27-24(25-26-15-17-28(25)2)20-7-11-21(34-4)12-8-20/h7-15,17,24H,5-6,16H2,1-4H3,(H,27,31)/t24-/m1/s1.
What are the key properties of 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide has a molecular weight of 498.61 g/mol, XLogP of 2.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 25366300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).