N-(3-ethynylphenyl)benzenesulfinamide

C14H11NOS — CID 130315591

IUPACN-(3-ethynylphenyl)benzenesulfinamide
SMILESC#Cc1cccc(NS(=O)c2ccccc2)c1
InChIInChI=1S/C14H11NOS/c1-2-12-7-6-8-13(11-12)15-17(16)14-9-4-3-5-10-14/h1,3-11,15H
InChIKeyKMYBTXGVTIZVRN-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.80
Rot. Bonds3

About N-(3-ethynylphenyl)benzenesulfinamide

N-(3-ethynylphenyl)benzenesulfinamide (PubChem CID 130315591) has the molecular formula C14H11NOS and a molecular weight of 241.31 g/mol. Its IUPAC name is N-(3-ethynylphenyl)benzenesulfinamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)benzenesulfinamide
PubChem CID130315591
Molecular FormulaC14H11NOS
Molecular Weight241.31 g/mol
Exact Mass241.06
IUPAC NameN-(3-ethynylphenyl)benzenesulfinamide
SMILESC#Cc1cccc(NS(=O)c2ccccc2)c1
InChIInChI=1S/C14H11NOS/c1-2-12-7-6-8-13(11-12)15-17(16)14-9-4-3-5-10-14/h1,3-11,15H
InChIKeyKMYBTXGVTIZVRN-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-chloro-3-ethynylaniline
CID 121296947
3-ethynyl-N-tris(3-ethynylanilino)silylaniline
CID 141475139
2-(3-ethynylanilino)butanoic acid
CID 64669723
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(3-ethynylphenyl)cyclopentanesulfonamide
CID 115606508
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
(1,2-13C2)ethynylbenzene
CID 71309164
N-[4-(2-hydroxyethyl)phenyl]benzenesulfinamide
CID 67712585
N-(dicyclopropylmethyl)-3-ethynylaniline
CID 43173307
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)benzenesulfinamide?
The IUPAC name of N-(3-ethynylphenyl)benzenesulfinamide (CID 130315591) is N-(3-ethynylphenyl)benzenesulfinamide.
What is the SMILES notation for N-(3-ethynylphenyl)benzenesulfinamide?
The canonical SMILES for N-(3-ethynylphenyl)benzenesulfinamide is C#Cc1cccc(NS(=O)c2ccccc2)c1.
What is the InChIKey of N-(3-ethynylphenyl)benzenesulfinamide?
The InChIKey is KMYBTXGVTIZVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c1-2-12-7-6-8-13(11-12)15-17(16)14-9-4-3-5-10-14/h1,3-11,15H.
What are the key properties of N-(3-ethynylphenyl)benzenesulfinamide?
N-(3-ethynylphenyl)benzenesulfinamide has a molecular weight of 241.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)benzenesulfinamide is sourced from PubChem (CID 130315591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).