N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide

C11H13ClF3NO2S — CID 104556465

IUPACN-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(CCl)N(C)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-8(7-12)16(2)19(17,18)10-6-4-3-5-9(10)11(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyJPUQOPLAKUDTFZ-UHFFFAOYSA-N
MW315.74 g/mol
LogP2.95
Rot. Bonds4

About N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide

N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 104556465) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID104556465
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC NameN-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(CCl)N(C)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-8(7-12)16(2)19(17,18)10-6-4-3-5-9(10)11(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyJPUQOPLAKUDTFZ-UHFFFAOYSA-N
XLogP2.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 52.95
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

N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide
CID 63396675
N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 107206454
2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-N-propan-2-ylacetamide
CID 8815605
N-(3-amino-4-methylpentyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 119992166
N-(3-aminopropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide
CID 43319450
N-(1-amino-2-methylpropan-2-yl)-N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 62008042
N-(2-aminoethyl)-N-propyl-2-(trifluoromethyl)benzenesulfonamide
CID 61349925
ethyl 2-[2-methylpropyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55663353
N-cyclohexyl-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 136517168
N-tert-butyl-2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 78766636
N-(2-methoxyethyl)-N-pentan-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 60539885
N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
CID 175841862

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide (CID 104556465) is N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide is CC(CCl)N(C)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JPUQOPLAKUDTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-8(7-12)16(2)19(17,18)10-6-4-3-5-9(10)11(13,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide?
N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 315.74 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 104556465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).