4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide

C16H17ClN2O3S — CID 78776424

IUPAC4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide
SMILESCN(C)c1ccc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C16H17ClN2O3S/c1-19(2)13-7-5-12(6-8-13)18-16(20)11-4-9-14(17)15(10-11)23(3,21)22/h4-10H,1-3H3,(H,18,20)
InChIKeyDUVPOQAQLVWJRT-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.06
Rot. Bonds4

About 4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide

4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide (PubChem CID 78776424) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is 4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide
PubChem CID78776424
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide
SMILESCN(C)c1ccc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C16H17ClN2O3S/c1-19(2)13-7-5-12(6-8-13)18-16(20)11-4-9-14(17)15(10-11)23(3,21)22/h4-10H,1-3H3,(H,18,20)
InChIKeyDUVPOQAQLVWJRT-UHFFFAOYSA-N
XLogP3.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-methylsulfonylbenzamide
CID 39862672
4-chloro-N-(3-chloro-4-cyanophenyl)-3-methylsulfonylbenzamide
CID 26699911
N-(4-bromo-3-methylphenyl)-4-chloro-3-methylsulfonylbenzamide
CID 26691813
4-chloro-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methylsulfonylbenzamide
CID 55466634
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387
4-chloro-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-methylsulfonylbenzamide
CID 55891149
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
4-chloro-3-methylsulfonyl-N-[4-(1,3-oxazol-5-yl)phenyl]benzamide
CID 87046723
4-chloro-N-(4-chlorophenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27666735
N-[4-(tert-butylcarbamoyl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 38255180
4-chloro-N-(2,6-dimethylphenyl)-3-methylsulfonylbenzamide
CID 26894430
4-chloro-3-methylsulfonyl-N-(2-phenylpyrimidin-5-yl)benzamide
CID 134009371

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide (CID 78776424) is 4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide is CN(C)c1ccc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide?
The InChIKey is DUVPOQAQLVWJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-19(2)13-7-5-12(6-8-13)18-16(20)11-4-9-14(17)15(10-11)23(3,21)22/h4-10H,1-3H3,(H,18,20).
What are the key properties of 4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide?
4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide has a molecular weight of 352.84 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 78776424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).