3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide

C12H18ClNO2S — CID 43653867

IUPAC3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide
SMILESCc1ccccc1CN(C)S(=O)(=O)CCCCl
InChIInChI=1S/C12H18ClNO2S/c1-11-6-3-4-7-12(11)10-14(2)17(15,16)9-5-8-13/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyCPFRAXJMURJREO-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.39
Rot. Bonds6

About 3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide

3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide (PubChem CID 43653867) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide
PubChem CID43653867
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide
SMILESCc1ccccc1CN(C)S(=O)(=O)CCCCl
InChIInChI=1S/C12H18ClNO2S/c1-11-6-3-4-7-12(11)10-14(2)17(15,16)9-5-8-13/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyCPFRAXJMURJREO-UHFFFAOYSA-N
XLogP2.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide
CID 43653893
2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide
CID 107651171
4-amino-N-[(2-fluorophenyl)methyl]-N-methylbutane-1-sulfonamide
CID 54952198
4-chloro-N-(furan-3-ylmethyl)-N-methylbutane-1-sulfonamide
CID 116816025
3-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropane-1-sulfonamide
CID 54877367
N-[[2-(aminomethyl)phenyl]methyl]-N-methylbutane-1-sulfonamide
CID 54939449
4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide
CID 116815295
5-chloro-N-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 43578825
3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propane-1-sulfonamide
CID 63836299
4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide
CID 116815301
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 4796698
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 17410036

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide (CID 43653867) is 3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide is Cc1ccccc1CN(C)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide?
The InChIKey is CPFRAXJMURJREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-11-6-3-4-7-12(11)10-14(2)17(15,16)9-5-8-13/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of 3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide?
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide has a molecular weight of 275.80 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 43653867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).