3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide

C13H28ClNO3S — CID 54877191

IUPAC3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CCCCl
InChIInChI=1S/C13H28ClNO3S/c1-2-3-4-5-6-10-15(11-8-12-16)19(17,18)13-7-9-14/h16H,2-13H2,1H3
InChIKeyBFPKRDJEFKQTIN-UHFFFAOYSA-N
MW313.89 g/mol
LogP2.60
Rot. Bonds13

About 3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide

3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide (PubChem CID 54877191) has the molecular formula C13H28ClNO3S and a molecular weight of 313.89 g/mol. Its IUPAC name is 3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide
PubChem CID54877191
Molecular FormulaC13H28ClNO3S
Molecular Weight313.89 g/mol
Exact Mass313.15
IUPAC Name3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CCCCl
InChIInChI=1S/C13H28ClNO3S/c1-2-3-4-5-6-10-15(11-8-12-16)19(17,18)13-7-9-14/h16H,2-13H2,1H3
InChIKeyBFPKRDJEFKQTIN-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 52.60
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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Related Compounds

1-(3-Chloropropylsulfonyl)piperidin-4-ol
CID 43653952
3-chloro-N-hexyl-N-(2-hydroxyethyl)propane-1-sulfonamide
CID 54877271
N-butyl-3-chloro-N-(2-hydroxyethyl)propane-1-sulfonamide
CID 60958698
3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpropane-1-sulfonamide
CID 61040548
1-chloro-N-heptyl-N-(3-hydroxypropyl)methanesulfonamide
CID 63664125
N-heptyl-N-(3-hydroxypropyl)propane-2-sulfonamide
CID 64585353
N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide
CID 64585354
N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide
CID 64585547
1-(3-Chloro-2-methylpropyl)sulfonylpiperidin-4-ol
CID 79579788
3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide
CID 79585302
3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide
CID 79586279
3-chloro-N-(5-hydroxypentyl)-N-methylpropane-1-sulfonamide
CID 107203164

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide (CID 54877191) is 3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide is CCCCCCCN(CCCO)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide?
The InChIKey is BFPKRDJEFKQTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClNO3S/c1-2-3-4-5-6-10-15(11-8-12-16)19(17,18)13-7-9-14/h16H,2-13H2,1H3.
What are the key properties of 3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide?
3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide has a molecular weight of 313.89 g/mol, XLogP of 2.60, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-heptyl-N-(3-hydroxypropyl)propane-1-sulfonamide is sourced from PubChem (CID 54877191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).