N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide

C20H24N2O3S — CID 134001886

IUPACN-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)c2cccc(CS(C)=O)c2)cc1
InChIInChI=1S/C20H24N2O3S/c1-14(2)11-19(23)21-17-7-9-18(10-8-17)22-20(24)16-6-4-5-15(12-16)13-26(3)25/h4-10,12,14H,11,13H2,1-3H3,(H,21,23)(H,22,24)
InChIKeySCZFJCBKZXAWBR-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.80
Rot. Bonds7

About N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide

N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide (PubChem CID 134001886) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide
PubChem CID134001886
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)c2cccc(CS(C)=O)c2)cc1
InChIInChI=1S/C20H24N2O3S/c1-14(2)11-19(23)21-17-7-9-18(10-8-17)22-20(24)16-6-4-5-15(12-16)13-26(3)25/h4-10,12,14H,11,13H2,1-3H3,(H,21,23)(H,22,24)
InChIKeySCZFJCBKZXAWBR-UHFFFAOYSA-N
XLogP3.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetylphenyl)-3-(methylsulfinylmethyl)benzamide
CID 134032815
methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate
CID 17194141
N-[3-(methylcarbamoyl)phenyl]-3-(methylsulfinylmethyl)benzamide
CID 18146301
3-(2,2-dimethylpropanoylamino)-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 33037592
N-[3-(ethylaminomethyl)phenyl]-3-(methylsulfinylmethyl)benzamide
CID 119438044
3-[[3-(3-methylbutanoylamino)benzoyl]amino]benzamide
CID 9325774
N-[3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 33027717
3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid
CID 2232856
N-[4-(3-methylbutanoylamino)phenyl]naphthalene-2-carboxamide
CID 33026876
N-(2-hydroxyphenyl)-3-(methylsulfinylmethyl)benzamide
CID 46678639
3-(methylsulfinylmethyl)-N-[4-(1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 75526163
4-(aminomethyl)-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 119278741

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide?
The IUPAC name of N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide (CID 134001886) is N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide.
What is the SMILES notation for N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide?
The canonical SMILES for N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide is CC(C)CC(=O)Nc1ccc(NC(=O)c2cccc(CS(C)=O)c2)cc1.
What is the InChIKey of N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide?
The InChIKey is SCZFJCBKZXAWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-14(2)11-19(23)21-17-7-9-18(10-8-17)22-20(24)16-6-4-5-15(12-16)13-26(3)25/h4-10,12,14H,11,13H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide?
N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide has a molecular weight of 372.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylbutanoylamino)phenyl]-3-(methylsulfinylmethyl)benzamide is sourced from PubChem (CID 134001886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).