N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide

C20H24ClNO3S — CID 60621661

IUPACN-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide
SMILESCCC(CC)(CNC(=O)c1cccc(S(C)(=O)=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO3S/c1-4-20(5-2,16-9-11-17(21)12-10-16)14-22-19(23)15-7-6-8-18(13-15)26(3,24)25/h6-13H,4-5,14H2,1-3H3,(H,22,23)
InChIKeyPPHXDNKFPVLXRD-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.23
Rot. Bonds7

About N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide

N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide (PubChem CID 60621661) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide
PubChem CID60621661
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC NameN-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide
SMILESCCC(CC)(CNC(=O)c1cccc(S(C)(=O)=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO3S/c1-4-20(5-2,16-9-11-17(21)12-10-16)14-22-19(23)15-7-6-8-18(13-15)26(3,24)25/h6-13H,4-5,14H2,1-3H3,(H,22,23)
InChIKeyPPHXDNKFPVLXRD-UHFFFAOYSA-N
XLogP4.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetamido-N-[2-(4-chlorophenyl)-2-ethylbutyl]benzamide
CID 60621325
3-chloro-N-[2-(4-chlorophenyl)-2-hydroxypropyl]benzamide
CID 110291527
3-[(4-chlorophenyl)sulfamoyl]-N-ethylbenzamide
CID 26637971
N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-methylsulfonylbenzamide
CID 110312959
N-[2-(4-chlorophenyl)-2-hydroxypropyl]-3-methylbenzamide
CID 110291494
N-(5-chloro-2-fluorophenyl)-3-methylsulfonylbenzamide
CID 51149042
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-[2-(3,4-dichlorophenyl)propan-2-yl]-3-methylsulfonylbenzamide
CID 49334241
N-(2-bromopropyl)-3-methylsulfonylbenzamide
CID 114308747
2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 80537996
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340
N-(2-methyl-2-morpholin-4-ylpropyl)-3-methylsulfonylbenzamide
CID 51163346

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide (CID 60621661) is N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide is CCC(CC)(CNC(=O)c1cccc(S(C)(=O)=O)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide?
The InChIKey is PPHXDNKFPVLXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3S/c1-4-20(5-2,16-9-11-17(21)12-10-16)14-22-19(23)15-7-6-8-18(13-15)26(3,24)25/h6-13H,4-5,14H2,1-3H3,(H,22,23).
What are the key properties of N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide?
N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide has a molecular weight of 393.94 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 60621661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).