3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

C11H21ClF3NO2S — CID 79586010

IUPAC3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C11H21ClF3NO2S/c1-4-10(5-2)16(8-11(13,14)15)19(17,18)7-9(3)6-12/h9-10H,4-8H2,1-3H3
InChIKeyAXOLVYYBMSNBGP-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.24
Rot. Bonds8

About 3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide

3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (PubChem CID 79586010) has the molecular formula C11H21ClF3NO2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
PubChem CID79586010
Molecular FormulaC11H21ClF3NO2S
Molecular Weight323.81 g/mol
Exact Mass323.09
IUPAC Name3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C11H21ClF3NO2S/c1-4-10(5-2)16(8-11(13,14)15)19(17,18)7-9(3)6-12/h9-10H,4-8H2,1-3H3
InChIKeyAXOLVYYBMSNBGP-UHFFFAOYSA-N
XLogP3.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide (CID 79586010) is 3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is CCC(CC)N(CC(F)(F)F)S(=O)(=O)CC(C)CCl.
What is the InChIKey of 3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
The InChIKey is AXOLVYYBMSNBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClF3NO2S/c1-4-10(5-2)16(8-11(13,14)15)19(17,18)7-9(3)6-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide?
3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide has a molecular weight of 323.81 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide is sourced from PubChem (CID 79586010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).