2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide

C14H14N2O3S — CID 125467601

IUPAC2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
SMILESC[C@](O)(C#Cc1ccccc1S(N)(=O)=O)C1(C#N)CC1
InChIInChI=1S/C14H14N2O3S/c1-13(17,14(10-15)8-9-14)7-6-11-4-2-3-5-12(11)20(16,18)19/h2-5,17H,8-9H2,1H3,(H2,16,18,19)/t13-/m0/s1
InChIKeyAOWJUFWKHLJEEO-ZDUSSCGKSA-N
MW290.34 g/mol
LogP0.74
Rot. Bonds2

About 2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide

2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide (PubChem CID 125467601) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
PubChem CID125467601
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
SMILESC[C@](O)(C#Cc1ccccc1S(N)(=O)=O)C1(C#N)CC1
InChIInChI=1S/C14H14N2O3S/c1-13(17,14(10-15)8-9-14)7-6-11-4-2-3-5-12(11)20(16,18)19/h2-5,17H,8-9H2,1H3,(H2,16,18,19)/t13-/m0/s1
InChIKeyAOWJUFWKHLJEEO-ZDUSSCGKSA-N
XLogP0.74
TPSA104.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide?
The IUPAC name of 2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide (CID 125467601) is 2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide.
What is the SMILES notation for 2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide?
The canonical SMILES for 2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide is C[C@](O)(C#Cc1ccccc1S(N)(=O)=O)C1(C#N)CC1.
What is the InChIKey of 2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide?
The InChIKey is AOWJUFWKHLJEEO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-13(17,14(10-15)8-9-14)7-6-11-4-2-3-5-12(11)20(16,18)19/h2-5,17H,8-9H2,1H3,(H2,16,18,19)/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide?
2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide has a molecular weight of 290.34 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide is sourced from PubChem (CID 125467601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).