N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide

C17H14ClNO2S — CID 122144789

IUPACN-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide
SMILESCS(=O)Cc1cc(NC(=O)C#Cc2ccccc2)ccc1Cl
InChIInChI=1S/C17H14ClNO2S/c1-22(21)12-14-11-15(8-9-16(14)18)19-17(20)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,12H2,1H3,(H,19,20)
InChIKeyXVGCAMLJHVEINK-UHFFFAOYSA-N
MW331.82 g/mol
LogP3.21
Rot. Bonds3

About N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide

N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide (PubChem CID 122144789) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide
PubChem CID122144789
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC NameN-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide
SMILESCS(=O)Cc1cc(NC(=O)C#Cc2ccccc2)ccc1Cl
InChIInChI=1S/C17H14ClNO2S/c1-22(21)12-14-11-15(8-9-16(14)18)19-17(20)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,12H2,1H3,(H,19,20)
InChIKeyXVGCAMLJHVEINK-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichloro-4-hydroxyphenyl)-3-phenylprop-2-ynamide
CID 82885550
1-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119790098
4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride
CID 119327327
4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline
CID 86787789
7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide
CID 119790101
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111520506
2-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-methylpentanamide;hydrochloride
CID 119790140
N-(3-iodo-4-methylphenyl)-3-phenylprop-2-ynamide
CID 114257133
N-[4-[[4-chloro-3-(methylsulfinylmethyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 86958668
1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea
CID 99835822
4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline
CID 86787782
cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide
CID 100620094

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide (CID 122144789) is N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide is CS(=O)Cc1cc(NC(=O)C#Cc2ccccc2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide?
The InChIKey is XVGCAMLJHVEINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-22(21)12-14-11-15(8-9-16(14)18)19-17(20)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,12H2,1H3,(H,19,20).
What are the key properties of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide?
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide has a molecular weight of 331.82 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 122144789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).