N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide

C9H20ClNO3S — CID 63397448

IUPACN-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(CCCl)C(C)C
InChIInChI=1S/C9H20ClNO3S/c1-9(2)11(6-5-10)15(12,13)8-4-7-14-3/h9H,4-8H2,1-3H3
InChIKeyCDPCVKJTOITGQX-UHFFFAOYSA-N
MW257.78 g/mol
LogP1.30
Rot. Bonds8

About N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide

N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide (PubChem CID 63397448) has the molecular formula C9H20ClNO3S and a molecular weight of 257.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide
PubChem CID63397448
Molecular FormulaC9H20ClNO3S
Molecular Weight257.78 g/mol
Exact Mass257.09
IUPAC NameN-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(CCCl)C(C)C
InChIInChI=1S/C9H20ClNO3S/c1-9(2)11(6-5-10)15(12,13)8-4-7-14-3/h9H,4-8H2,1-3H3
InChIKeyCDPCVKJTOITGQX-UHFFFAOYSA-N
XLogP1.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide (CID 63397448) is N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide is COCCCS(=O)(=O)N(CCCl)C(C)C.
What is the InChIKey of N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide?
The InChIKey is CDPCVKJTOITGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO3S/c1-9(2)11(6-5-10)15(12,13)8-4-7-14-3/h9H,4-8H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide?
N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide has a molecular weight of 257.78 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-methoxy-N-propan-2-ylpropane-1-sulfonamide is sourced from PubChem (CID 63397448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).