3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine

C11H16ClNO2S — CID 117036247

IUPAC3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C11H16ClNO2S/c1-9-8-10(4-5-11(9)12)16(14,15)7-3-6-13-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeySVUHPMLLSULORM-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.03
Rot. Bonds5

About 3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine

3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine (PubChem CID 117036247) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine
PubChem CID117036247
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C11H16ClNO2S/c1-9-8-10(4-5-11(9)12)16(14,15)7-3-6-13-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeySVUHPMLLSULORM-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)sulfonyl-N-methylethanamine
CID 64640024
1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene
CID 117036669
4-chloro-N,3-dimethylbenzenesulfonamide
CID 50876568
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
CID 64644872
2-(4-chloro-3-methylphenyl)sulfonylacetonitrile
CID 28753060
2-(4-chloro-3-methylphenyl)sulfonylacetic acid
CID 12678153
2-(4-methoxy-3-methylphenyl)sulfonyl-N-methylethanamine
CID 95456204
N-methyl-3-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]propan-1-amine
CID 116853340
4-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113102776
4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
4-chloro-3-methylbenzenesulfonohydrazide
CID 82079936
2-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-2-amine
CID 117036804

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine?
The IUPAC name of 3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine (CID 117036247) is 3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine is CNCCCS(=O)(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine?
The InChIKey is SVUHPMLLSULORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-9-8-10(4-5-11(9)12)16(14,15)7-3-6-13-2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine?
3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine has a molecular weight of 261.77 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine is sourced from PubChem (CID 117036247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).