N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide

C13H17ClF3NO2S — CID 88683851

IUPACN-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1c(F)c(F)cc(S(=O)(=O)N(CCCCl)C(C)C)c1F
InChIInChI=1S/C13H17ClF3NO2S/c1-8(2)18(6-4-5-14)21(19,20)11-7-10(15)12(16)9(3)13(11)17/h7-8H,4-6H2,1-3H3
InChIKeyVNAPJTUIJIRKED-UHFFFAOYSA-N
MW343.80 g/mol
LogP3.44
Rot. Bonds6

About N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide

N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 88683851) has the molecular formula C13H17ClF3NO2S and a molecular weight of 343.80 g/mol. Its IUPAC name is N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID88683851
Molecular FormulaC13H17ClF3NO2S
Molecular Weight343.80 g/mol
Exact Mass343.06
IUPAC NameN-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1c(F)c(F)cc(S(=O)(=O)N(CCCCl)C(C)C)c1F
InChIInChI=1S/C13H17ClF3NO2S/c1-8(2)18(6-4-5-14)21(19,20)11-7-10(15)12(16)9(3)13(11)17/h7-8H,4-6H2,1-3H3
InChIKeyVNAPJTUIJIRKED-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide (CID 88683851) is N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide is Cc1c(F)c(F)cc(S(=O)(=O)N(CCCCl)C(C)C)c1F.
What is the InChIKey of N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VNAPJTUIJIRKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO2S/c1-8(2)18(6-4-5-14)21(19,20)11-7-10(15)12(16)9(3)13(11)17/h7-8H,4-6H2,1-3H3.
What are the key properties of N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide?
N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 343.80 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 88683851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).