3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide

C9H20ClNO3S — CID 61040548

IUPAC3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide
SMILESCC(C)N(CCCO)S(=O)(=O)CCCCl
InChIInChI=1S/C9H20ClNO3S/c1-9(2)11(6-4-7-12)15(13,14)8-3-5-10/h9,12H,3-8H2,1-2H3
InChIKeySFXCRPUQOJPKLR-UHFFFAOYSA-N
MW257.78 g/mol
LogP1.04
Rot. Bonds8

About 3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide

3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide (PubChem CID 61040548) has the molecular formula C9H20ClNO3S and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide
PubChem CID61040548
Molecular FormulaC9H20ClNO3S
Molecular Weight257.78 g/mol
Exact Mass257.09
IUPAC Name3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide
SMILESCC(C)N(CCCO)S(=O)(=O)CCCCl
InChIInChI=1S/C9H20ClNO3S/c1-9(2)11(6-4-7-12)15(13,14)8-3-5-10/h9,12H,3-8H2,1-2H3
InChIKeySFXCRPUQOJPKLR-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide (CID 61040548) is 3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide is CC(C)N(CCCO)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide?
The InChIKey is SFXCRPUQOJPKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO3S/c1-9(2)11(6-4-7-12)15(13,14)8-3-5-10/h9,12H,3-8H2,1-2H3.
What are the key properties of 3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide?
3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide has a molecular weight of 257.78 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide is sourced from PubChem (CID 61040548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).