N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide

C10H22ClNO2S — CID 63856983

IUPACN-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide
SMILESCCCN(CCCl)S(=O)(=O)CCC(C)C
InChIInChI=1S/C10H22ClNO2S/c1-4-7-12(8-6-11)15(13,14)9-5-10(2)3/h10H,4-9H2,1-3H3
InChIKeyRMHUXZPGEFJMHK-UHFFFAOYSA-N
MW255.81 g/mol
LogP2.31
Rot. Bonds8

About N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide

N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide (PubChem CID 63856983) has the molecular formula C10H22ClNO2S and a molecular weight of 255.81 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide
PubChem CID63856983
Molecular FormulaC10H22ClNO2S
Molecular Weight255.81 g/mol
Exact Mass255.11
IUPAC NameN-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide
SMILESCCCN(CCCl)S(=O)(=O)CCC(C)C
InChIInChI=1S/C10H22ClNO2S/c1-4-7-12(8-6-11)15(13,14)9-5-10(2)3/h10H,4-9H2,1-3H3
InChIKeyRMHUXZPGEFJMHK-UHFFFAOYSA-N
XLogP2.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 52.31
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 N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide (CID 63856983) is N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide is CCCN(CCCl)S(=O)(=O)CCC(C)C.
What is the InChIKey of N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide?
The InChIKey is RMHUXZPGEFJMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22ClNO2S/c1-4-7-12(8-6-11)15(13,14)9-5-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide?
N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide has a molecular weight of 255.81 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-methyl-N-propylbutane-1-sulfonamide is sourced from PubChem (CID 63856983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).