4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide

C19H22ClNO3S — CID 55643084

IUPAC4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C19H22ClNO3S/c1-19(2,3)17(13-8-6-5-7-9-13)21-18(22)14-10-11-15(20)16(12-14)25(4,23)24/h5-12,17H,1-4H3,(H,21,22)
InChIKeyRGNTVBHSFNHUTO-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.26
Rot. Bonds4

About 4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide

4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide (PubChem CID 55643084) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is 4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide
PubChem CID55643084
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C19H22ClNO3S/c1-19(2,3)17(13-8-6-5-7-9-13)21-18(22)14-10-11-15(20)16(12-14)25(4,23)24/h5-12,17H,1-4H3,(H,21,22)
InChIKeyRGNTVBHSFNHUTO-UHFFFAOYSA-N
XLogP4.26
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794
3-amino-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 43705350
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
CID 60638166
(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 43023367
2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 43630484
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
(2S)-2-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-phenylacetic acid
CID 71458070
4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide
CID 51150850
3-bromo-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 63523704
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid
CID 64670702
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368933
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 42931304

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide (CID 55643084) is 4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide is CC(C)(C)C(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of 4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide?
The InChIKey is RGNTVBHSFNHUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-19(2,3)17(13-8-6-5-7-9-13)21-18(22)14-10-11-15(20)16(12-14)25(4,23)24/h5-12,17H,1-4H3,(H,21,22).
What are the key properties of 4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide?
4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide has a molecular weight of 379.91 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 55643084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).