N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one

C25H34N2O4S — CID 161406506

IUPACN-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N(C)S(=O)(=O)c1ccccc1.CC(C)CC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H17NO.C12H17NO3S/c1-10(2)7-13(15)14-8-11-5-3-4-6-12(11)9-14;1-10(2)9-12(14)13(3)17(15,16)11-7-5-4-6-8-11/h3-6,10H,7-9H2,1-2H3;4-8,10H,9H2,1-3H3
InChIKeyVUXHSFWAQKIUDI-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.45
Rot. Bonds6

About N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one

N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one (PubChem CID 161406506) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
PubChem CID161406506
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC NameN-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N(C)S(=O)(=O)c1ccccc1.CC(C)CC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H17NO.C12H17NO3S/c1-10(2)7-13(15)14-8-11-5-3-4-6-12(11)9-14;1-10(2)9-12(14)13(3)17(15,16)11-7-5-4-6-8-11/h3-6,10H,7-9H2,1-2H3;4-8,10H,9H2,1-3H3
InChIKeyVUXHSFWAQKIUDI-UHFFFAOYSA-N
XLogP4.45
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one with MolForge

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Related Compounds

2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
N'-(benzenesulfonyl)-N'-methylbutanediamide
CID 101154406
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
(2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid
CID 167837249
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115154
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid
CID 62231196
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-methyl-N-phenylbenzenesulfonamide
CID 55409457
N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70708718

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The IUPAC name of N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one (CID 161406506) is N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The canonical SMILES for N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one is CC(C)CC(=O)N(C)S(=O)(=O)c1ccccc1.CC(C)CC(=O)N1Cc2ccccc2C1.
What is the InChIKey of N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The InChIKey is VUXHSFWAQKIUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.C12H17NO3S/c1-10(2)7-13(15)14-8-11-5-3-4-6-12(11)9-14;1-10(2)9-12(14)13(3)17(15,16)11-7-5-4-6-8-11/h3-6,10H,7-9H2,1-2H3;4-8,10H,9H2,1-3H3.
What are the key properties of N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one has a molecular weight of 458.62 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 161406506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).