N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide

C13H17ClF3NO2S — CID 63396675

IUPACN-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(CCCCl)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17ClF3NO2S/c1-10(2)18(9-5-8-14)21(19,20)12-7-4-3-6-11(12)13(15,16)17/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyPTNOCINWYVDESK-UHFFFAOYSA-N
MW343.80 g/mol
LogP3.73
Rot. Bonds6

About N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide

N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 63396675) has the molecular formula C13H17ClF3NO2S and a molecular weight of 343.80 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID63396675
Molecular FormulaC13H17ClF3NO2S
Molecular Weight343.80 g/mol
Exact Mass343.06
IUPAC NameN-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(CCCCl)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17ClF3NO2S/c1-10(2)18(9-5-8-14)21(19,20)12-7-4-3-6-11(12)13(15,16)17/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyPTNOCINWYVDESK-UHFFFAOYSA-N
XLogP3.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 53.73
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-aminopropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide
CID 43319450
N-(5-chloropentyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 107206454
N-(1-chloropropan-2-yl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 104556465
N-(2-methoxyethyl)-N-pentan-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 60539885
N-(3-amino-4-methylpentyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 119992166
N-(3-chloropropyl)-N-propan-2-ylthiophene-2-sulfonamide
CID 63396974
N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 88683851
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 112788277
N-(2-aminoethyl)-N-propyl-2-(trifluoromethyl)benzenesulfonamide
CID 61349925
2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-N-propan-2-ylacetamide
CID 8815605
N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
CID 80669345
N-ethyl-N-(2-methylprop-2-enyl)-2-(trifluoromethyl)benzenesulfonamide
CID 78787053

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide (CID 63396675) is N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide is CC(C)N(CCCCl)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PTNOCINWYVDESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO2S/c1-10(2)18(9-5-8-14)21(19,20)12-7-4-3-6-11(12)13(15,16)17/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide?
N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 343.80 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 63396675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).