4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide

C12H15N3O2S2 — CID 107294800

IUPAC4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESN#Cc1cc(N)ccc1S(=O)(=O)NCC1CCSC1
InChIInChI=1S/C12H15N3O2S2/c13-6-10-5-11(14)1-2-12(10)19(16,17)15-7-9-3-4-18-8-9/h1-2,5,9,15H,3-4,7-8,14H2
InChIKeyWLPBXRTWFDMHMQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.17
Rot. Bonds4

About 4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide

4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide (PubChem CID 107294800) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide
PubChem CID107294800
Molecular FormulaC12H15N3O2S2
Molecular Weight297.40 g/mol
Exact Mass297.06
IUPAC Name4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESN#Cc1cc(N)ccc1S(=O)(=O)NCC1CCSC1
InChIInChI=1S/C12H15N3O2S2/c13-6-10-5-11(14)1-2-12(10)19(16,17)15-7-9-3-4-18-8-9/h1-2,5,9,15H,3-4,7-8,14H2
InChIKeyWLPBXRTWFDMHMQ-UHFFFAOYSA-N
XLogP1.17
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-ethyl-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294844
6-amino-N-(thiolan-3-ylmethyl)naphthalene-1-sulfonamide
CID 107297048
4-amino-2-cyano-N-(2-cyclohexylethyl)benzenesulfonamide
CID 60921087
4-amino-2-cyano-N-ethylbenzenesulfonamide
CID 43255698
2-(3-aminoprop-1-ynyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297965
5-amino-2,4-difluoro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294857
5-amino-3-chloro-2-fluoro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294823
4-amino-2-bromo-N-(cyclopropylmethyl)benzenesulfonamide
CID 43255757
4-amino-2-cyano-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 63822731
3-[(4-amino-2-cyanophenyl)sulfonylamino]-2-hydroxypropanamide
CID 106164933
5-(aminomethyl)-2-methyl-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089158
4-amino-2-cyano-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 93081252

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide (CID 107294800) is 4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide is N#Cc1cc(N)ccc1S(=O)(=O)NCC1CCSC1.
What is the InChIKey of 4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is WLPBXRTWFDMHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c13-6-10-5-11(14)1-2-12(10)19(16,17)15-7-9-3-4-18-8-9/h1-2,5,9,15H,3-4,7-8,14H2.
What are the key properties of 4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide?
4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 297.40 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cyano-N-(thiolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 107294800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).