4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide

C25H36N2O4S — CID 133201591

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H36N2O4S/c1-18(2)14-24(21-9-11-23(31-5)12-10-21)26-25(28)8-7-13-27(32(6,29)30)22-16-19(3)15-20(4)17-22/h9-12,15-18,24H,7-8,13-14H2,1-6H3,(H,26,28)
InChIKeyFXZUNWFCUUBCJY-UHFFFAOYSA-N
MW460.64 g/mol
LogP4.76
Rot. Bonds11

About 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide (PubChem CID 133201591) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide
PubChem CID133201591
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H36N2O4S/c1-18(2)14-24(21-9-11-23(31-5)12-10-21)26-25(28)8-7-13-27(32(6,29)30)22-16-19(3)15-20(4)17-22/h9-12,15-18,24H,7-8,13-14H2,1-6H3,(H,26,28)
InChIKeyFXZUNWFCUUBCJY-UHFFFAOYSA-N
XLogP4.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dimethylphenyl)propyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132669688
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 94019164
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43886110
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 124561484
4-(4-methoxy-N-methylsulfonylanilino)-N-(3-methylbutan-2-yl)butanamide
CID 133250137
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)acetamide
CID 92673488
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125045314
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100634573
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 46763931
N-(2,4-dimethylpentan-3-yl)-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 53286587
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100735118

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide (CID 133201591) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide is COc1ccc(C(CC(C)C)NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide?
The InChIKey is FXZUNWFCUUBCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-18(2)14-24(21-9-11-23(31-5)12-10-21)26-25(28)8-7-13-27(32(6,29)30)22-16-19(3)15-20(4)17-22/h9-12,15-18,24H,7-8,13-14H2,1-6H3,(H,26,28).
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide has a molecular weight of 460.64 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide is sourced from PubChem (CID 133201591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).