3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide

C19H30N2O4S — CID 166342474

IUPAC3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide
SMILESCCCc1cccc(S(=O)(=O)NC(=O)C(NC(=O)CC(C)C)C(C)C)c1
InChIInChI=1S/C19H30N2O4S/c1-6-8-15-9-7-10-16(12-15)26(24,25)21-19(23)18(14(4)5)20-17(22)11-13(2)3/h7,9-10,12-14,18H,6,8,11H2,1-5H3,(H,20,22)(H,21,23)
InChIKeyNCWXUEGKBLLMBB-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.63
Rot. Bonds9

About 3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide

3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide (PubChem CID 166342474) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide
PubChem CID166342474
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide
SMILESCCCc1cccc(S(=O)(=O)NC(=O)C(NC(=O)CC(C)C)C(C)C)c1
InChIInChI=1S/C19H30N2O4S/c1-6-8-15-9-7-10-16(12-15)26(24,25)21-19(23)18(14(4)5)20-17(22)11-13(2)3/h7,9-10,12-14,18H,6,8,11H2,1-5H3,(H,20,22)(H,21,23)
InChIKeyNCWXUEGKBLLMBB-UHFFFAOYSA-N
XLogP2.63
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-3-phenyl-N-(3-propylphenyl)sulfonylpropanamide
CID 166322960
N-[(3-bromo-2-methylphenyl)methylsulfonyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 166378269
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
CID 123512193
N-(3-chlorophenyl)sulfonyl-2-methylpropanamide
CID 47269833
N-[4-(ethylsulfonylamino)-3-methylphenyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55947693
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
3-propylbenzenesulfonyl fluoride
CID 153373581
3-methyl-N-(3-methylsulfonylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 55416154
N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55868555
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
N-[1-[3-(butylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 46510440

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide?
The IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide (CID 166342474) is 3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide.
What is the SMILES notation for 3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide?
The canonical SMILES for 3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide is CCCc1cccc(S(=O)(=O)NC(=O)C(NC(=O)CC(C)C)C(C)C)c1.
What is the InChIKey of 3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide?
The InChIKey is NCWXUEGKBLLMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-6-8-15-9-7-10-16(12-15)26(24,25)21-19(23)18(14(4)5)20-17(22)11-13(2)3/h7,9-10,12-14,18H,6,8,11H2,1-5H3,(H,20,22)(H,21,23).
What are the key properties of 3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide?
3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide has a molecular weight of 382.53 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutanoylamino)-N-(3-propylphenyl)sulfonylbutanamide is sourced from PubChem (CID 166342474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).