N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide

C12H13NO3S — CID 82368875

IUPACN-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide
SMILESC#CCS(=O)(=O)CC(=O)Nc1cccc(C)c1
InChIInChI=1S/C12H13NO3S/c1-3-7-17(15,16)9-12(14)13-11-6-4-5-10(2)8-11/h1,4-6,8H,7,9H2,2H3,(H,13,14)
InChIKeyBNDLXTOPGSAPJN-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.98
Rot. Bonds4

About N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide

N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide (PubChem CID 82368875) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide
PubChem CID82368875
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC NameN-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide
SMILESC#CCS(=O)(=O)CC(=O)Nc1cccc(C)c1
InChIInChI=1S/C12H13NO3S/c1-3-7-17(15,16)9-12(14)13-11-6-4-5-10(2)8-11/h1,4-6,8H,7,9H2,2H3,(H,13,14)
InChIKeyBNDLXTOPGSAPJN-UHFFFAOYSA-N
XLogP0.98
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetamide
CID 39162194
2-[(2-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)acetamide
CID 7731405
ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate
CID 7732178
4-[[2-(3-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731412
2-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)acetamide
CID 86992898
N'-(2,6-dichlorophenyl)-N-(3-methylphenyl)propanediamide
CID 108953078
2-(but-3-yn-2-ylamino)-N-(3-methylphenyl)acetamide
CID 114416946
2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79284408
2-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfonyl-N-(3-methylphenyl)acetamide
CID 28695722
N-(3-methylphenyl)hex-4-ynamide
CID 71177408
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfonyl-N-(3-methylphenyl)acetamide
CID 23409030
2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide
CID 39159152

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide?
The IUPAC name of N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide (CID 82368875) is N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide?
The canonical SMILES for N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide is C#CCS(=O)(=O)CC(=O)Nc1cccc(C)c1.
What is the InChIKey of N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide?
The InChIKey is BNDLXTOPGSAPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-3-7-17(15,16)9-12(14)13-11-6-4-5-10(2)8-11/h1,4-6,8H,7,9H2,2H3,(H,13,14).
What are the key properties of N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide?
N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide has a molecular weight of 251.31 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide is sourced from PubChem (CID 82368875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).