1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide

C13H14N2O3S — CID 82767208

IUPAC1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide
SMILESCc1ccc(C#CCCO)c(NS(=O)(=O)CC#N)c1
InChIInChI=1S/C13H14N2O3S/c1-11-5-6-12(4-2-3-8-16)13(10-11)15-19(17,18)9-7-14/h5-6,10,15-16H,3,8-9H2,1H3
InChIKeySEQHFYDWLAULHV-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.99
Rot. Bonds4

About 1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide

1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide (PubChem CID 82767208) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide
PubChem CID82767208
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide
SMILESCc1ccc(C#CCCO)c(NS(=O)(=O)CC#N)c1
InChIInChI=1S/C13H14N2O3S/c1-11-5-6-12(4-2-3-8-16)13(10-11)15-19(17,18)9-7-14/h5-6,10,15-16H,3,8-9H2,1H3
InChIKeySEQHFYDWLAULHV-UHFFFAOYSA-N
XLogP0.99
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-5-methylphenyl)-1-cyanomethanesulfonamide
CID 107625962
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
CID 60814770
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
CID 82766679
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]cyclopropanecarboxamide
CID 82767048
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]pyridine-2-carboxamide
CID 82747563
3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol
CID 114812018
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide
CID 82766363
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 82746553
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 104780935
N-(2-cyano-5-methylphenyl)methanesulfonamide
CID 67099534

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide?
The IUPAC name of 1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide (CID 82767208) is 1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide.
What is the SMILES notation for 1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide?
The canonical SMILES for 1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide is Cc1ccc(C#CCCO)c(NS(=O)(=O)CC#N)c1.
What is the InChIKey of 1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide?
The InChIKey is SEQHFYDWLAULHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-11-5-6-12(4-2-3-8-16)13(10-11)15-19(17,18)9-7-14/h5-6,10,15-16H,3,8-9H2,1H3.
What are the key properties of 1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide?
1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide has a molecular weight of 278.33 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide is sourced from PubChem (CID 82767208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).