4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide

C12H16ClNO4S — CID 115409695

IUPAC4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide
SMILESCC(C)CONC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H16ClNO4S/c1-8(2)7-18-14-12(15)9-4-5-10(13)11(6-9)19(3,16)17/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyYMAXKAZXZLNOND-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.06
Rot. Bonds5

About 4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide

4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide (PubChem CID 115409695) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide
PubChem CID115409695
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide
SMILESCC(C)CONC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C12H16ClNO4S/c1-8(2)7-18-14-12(15)9-4-5-10(13)11(6-9)19(3,16)17/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyYMAXKAZXZLNOND-UHFFFAOYSA-N
XLogP2.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-(2-methylpropoxy)benzamide
CID 115409805
4-chloro-3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)benzamide
CID 81342910
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate
CID 4825679
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
CID 60638166
4-chloro-N-[(2S)-2-hydroxypropyl]-3-methylsulfonylbenzamide
CID 83059203
4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide
CID 32969715
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methylsulfonylbenzamide
CID 43500892
4-chloro-N-(3,3-difluoro-2-hydroxypropyl)-3-methylsulfonylbenzamide
CID 103769758
4-hydroxy-3-methyl-N-(2-methylpropoxy)benzamide
CID 103956177
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 55312037
4-chloro-N-(2,2-difluoroethoxy)-3-piperidin-1-ylsulfonylbenzamide
CID 75456902

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide (CID 115409695) is 4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide is CC(C)CONC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide?
The InChIKey is YMAXKAZXZLNOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-8(2)7-18-14-12(15)9-4-5-10(13)11(6-9)19(3,16)17/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of 4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide?
4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide has a molecular weight of 305.78 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide is sourced from PubChem (CID 115409695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).