4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide

C14H30ClNO3S — CID 116815451

IUPAC4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CCCCCl
InChIInChI=1S/C14H30ClNO3S/c1-2-3-4-5-7-11-16(12-9-13-17)20(18,19)14-8-6-10-15/h17H,2-14H2,1H3
InChIKeyMLTQZKFSRFNYCP-UHFFFAOYSA-N
MW327.92 g/mol
LogP2.99
Rot. Bonds14

About 4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide

4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide (PubChem CID 116815451) has the molecular formula C14H30ClNO3S and a molecular weight of 327.92 g/mol. Its IUPAC name is 4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide
PubChem CID116815451
Molecular FormulaC14H30ClNO3S
Molecular Weight327.92 g/mol
Exact Mass327.16
IUPAC Name4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CCCCCl
InChIInChI=1S/C14H30ClNO3S/c1-2-3-4-5-7-11-16(12-9-13-17)20(18,19)14-8-6-10-15/h17H,2-14H2,1H3
InChIKeyMLTQZKFSRFNYCP-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.92
LogP ≤ 52.99
H-Bond Donors ≤ 51
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 4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide (CID 116815451) is 4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide is CCCCCCCN(CCCO)S(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide?
The InChIKey is MLTQZKFSRFNYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30ClNO3S/c1-2-3-4-5-7-11-16(12-9-13-17)20(18,19)14-8-6-10-15/h17H,2-14H2,1H3.
What are the key properties of 4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide?
4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide has a molecular weight of 327.92 g/mol, XLogP of 2.99, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-heptyl-N-(3-hydroxypropyl)butane-1-sulfonamide is sourced from PubChem (CID 116815451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).