CID 172965706

C13H13BN2O2S2 — CID 172965706

IUPAC—
SMILES[B]c1ccsc1/C(C)=N/NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13BN2O2S2/c1-9-3-5-11(6-4-9)20(17,18)16-15-10(2)13-12(14)7-8-19-13/h3-8,16H,1-2H3/b15-10+
InChIKeyNSGSYARWSIIIGQ-XNTDXEJSSA-N
MW304.21 g/mol
LogP1.55
Rot. Bonds4

About CID 172965706

CID 172965706 (PubChem CID 172965706) has the molecular formula C13H13BN2O2S2 and a molecular weight of 304.21 g/mol.

Molecular Properties

Compound NameCID 172965706
PubChem CID172965706
Molecular FormulaC13H13BN2O2S2
Molecular Weight304.21 g/mol
Exact Mass304.05
IUPAC Name—
SMILES[B]c1ccsc1/C(C)=N/NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13BN2O2S2/c1-9-3-5-11(6-4-9)20(17,18)16-15-10(2)13-12(14)7-8-19-13/h3-8,16H,1-2H3/b15-10+
InChIKeyNSGSYARWSIIIGQ-XNTDXEJSSA-N
XLogP1.55
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 9073289
4-methyl-N-[1-(2-methylphenyl)ethylideneamino]benzenesulfonamide
CID 141470988
N-[(Z)-1-cyclopropylethylideneamino]-4-methylbenzenesulfonamide
CID 6390629
N-[4-[C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]acetamide
CID 881463
N-[1-(2-aminophenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 78093079
N-[(Z)-1-(2-bromophenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 72792791
N-[(Z)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 135592238
4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide
CID 134897096
N-[(Z)-[(4E)-3-hydroxyimino-4-[(4-methylphenyl)sulfonylhydrazinylidene]pentan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 136734384
4-methyl-N-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzenesulfonamide
CID 102442285
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-methylbenzenesulfonamide
CID 9073564

Frequently Asked Questions

What is the IUPAC name of CID 172965706?
The IUPAC name of CID 172965706 (CID 172965706) is not available.
What is the SMILES notation for CID 172965706?
The canonical SMILES for CID 172965706 is [B]c1ccsc1/C(C)=N/NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of CID 172965706?
The InChIKey is NSGSYARWSIIIGQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H13BN2O2S2/c1-9-3-5-11(6-4-9)20(17,18)16-15-10(2)13-12(14)7-8-19-13/h3-8,16H,1-2H3/b15-10+.
What are the key properties of CID 172965706?
CID 172965706 has a molecular weight of 304.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172965706 is sourced from PubChem (CID 172965706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).