4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide

C12H14N2O3S — CID 103916503

IUPAC4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NC1(CO)CC1
InChIInChI=1S/C12H14N2O3S/c1-9-6-10(7-13)2-3-11(9)18(16,17)14-12(8-15)4-5-12/h2-3,6,14-15H,4-5,8H2,1H3
InChIKeyMSYQFLMHSULKQM-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.67
Rot. Bonds4

About 4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide

4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide (PubChem CID 103916503) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
PubChem CID103916503
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NC1(CO)CC1
InChIInChI=1S/C12H14N2O3S/c1-9-6-10(7-13)2-3-11(9)18(16,17)14-12(8-15)4-5-12/h2-3,6,14-15H,4-5,8H2,1H3
InChIKeyMSYQFLMHSULKQM-UHFFFAOYSA-N
XLogP0.67
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 25263444
N-(1-hydroxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 30106497
N-[(2R)-1-cyano-3-hydroxypropan-2-yl]-4-methylbenzenesulfonamide
CID 14077349
N-(1-hydroxy-2-methylpropan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 90164889
N-(4-hydroxy-2-methylbutan-2-yl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 90164907
N-(1-cyanocyclopropyl)-4-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 117715690
N-(1-cyano-3-hydroxypropan-2-yl)-4-methylbenzenesulfonamide
CID 11459470
3-cyano-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 63288079
3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 63288369
2-cyano-3-fluoro-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 64130495
2-cyano-3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 64130692
2-cyano-3-fluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 64130887

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide (CID 103916503) is 4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)NC1(CO)CC1.
What is the InChIKey of 4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide?
The InChIKey is MSYQFLMHSULKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-9-6-10(7-13)2-3-11(9)18(16,17)14-12(8-15)4-5-12/h2-3,6,14-15H,4-5,8H2,1H3.
What are the key properties of 4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide?
4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide has a molecular weight of 266.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 103916503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).