3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide

C13H21ClN2O2S — CID 86782221

IUPAC3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCNC(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C13H21ClN2O2S/c1-13(2,11-6-4-7-12(14)10-11)16-8-5-9-19(17,18)15-3/h4,6-7,10,15-16H,5,8-9H2,1-3H3
InChIKeyVROUKKQLFFMKES-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.10
Rot. Bonds7

About 3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide

3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide (PubChem CID 86782221) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide
PubChem CID86782221
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCNC(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C13H21ClN2O2S/c1-13(2,11-6-4-7-12(14)10-11)16-8-5-9-19(17,18)15-3/h4,6-7,10,15-16H,5,8-9H2,1-3H3
InChIKeyVROUKKQLFFMKES-UHFFFAOYSA-N
XLogP2.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide (CID 86782221) is 3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide is CNS(=O)(=O)CCCNC(C)(C)c1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide?
The InChIKey is VROUKKQLFFMKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-13(2,11-6-4-7-12(14)10-11)16-8-5-9-19(17,18)15-3/h4,6-7,10,15-16H,5,8-9H2,1-3H3.
What are the key properties of 3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide?
3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide has a molecular weight of 304.84 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 86782221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).