N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide

C12H12N2O2S — CID 106833285

IUPACN-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
SMILESC#CCCNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C12H12N2O2S/c1-3-4-7-14-17(15,16)12-6-5-11(9-13)10(2)8-12/h1,5-6,8,14H,4,7H2,2H3
InChIKeyXEBGCUVYLNVQPY-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.17
Rot. Bonds4

About N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide

N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide (PubChem CID 106833285) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
PubChem CID106833285
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC NameN-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
SMILESC#CCCNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C12H12N2O2S/c1-3-4-7-14-17(15,16)12-6-5-11(9-13)10(2)8-12/h1,5-6,8,14H,4,7H2,2H3
InChIKeyXEBGCUVYLNVQPY-UHFFFAOYSA-N
XLogP1.17
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852
4-cyano-N-[2-[ethyl(propyl)amino]ethyl]-3-methylbenzenesulfonamide
CID 106833437
4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide
CID 106832901
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
4-cyano-N-[(1-hydroxycyclobutyl)methyl]-3-methylbenzenesulfonamide
CID 106833347
4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide
CID 106832968
N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide
CID 106832854
4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
CID 106833407
4-cyano-N-(cyclopentylmethyl)-3-methylbenzenesulfonamide
CID 106833028

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide?
The IUPAC name of N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide (CID 106833285) is N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide.
What is the SMILES notation for N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide?
The canonical SMILES for N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide is C#CCCNS(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide?
The InChIKey is XEBGCUVYLNVQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-3-4-7-14-17(15,16)12-6-5-11(9-13)10(2)8-12/h1,5-6,8,14H,4,7H2,2H3.
What are the key properties of N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide?
N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide has a molecular weight of 248.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide is sourced from PubChem (CID 106833285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).