4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide

C20H31ClN2O4S — CID 11464599

IUPAC4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESO=C1NCCCCC1N(CCCCCCCCO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H31ClN2O4S/c21-17-10-12-18(13-11-17)28(26,27)23(15-7-3-1-2-4-8-16-24)19-9-5-6-14-22-20(19)25/h10-13,19,24H,1-9,14-16H2,(H,22,25)
InChIKeyYVWALDGFNSCJQP-UHFFFAOYSA-N
MW431.00 g/mol
LogP3.33
Rot. Bonds11

About 4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide

4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 11464599) has the molecular formula C20H31ClN2O4S and a molecular weight of 431.00 g/mol. Its IUPAC name is 4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID11464599
Molecular FormulaC20H31ClN2O4S
Molecular Weight431.00 g/mol
Exact Mass430.17
IUPAC Name4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESO=C1NCCCCC1N(CCCCCCCCO)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H31ClN2O4S/c21-17-10-12-18(13-11-17)28(26,27)23(15-7-3-1-2-4-8-16-24)19-9-5-6-14-22-20(19)25/h10-13,19,24H,1-9,14-16H2,(H,22,25)
InChIKeyYVWALDGFNSCJQP-UHFFFAOYSA-N
XLogP3.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.00
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 11464599) is 4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide is O=C1NCCCCC1N(CCCCCCCCO)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is YVWALDGFNSCJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O4S/c21-17-10-12-18(13-11-17)28(26,27)23(15-7-3-1-2-4-8-16-24)19-9-5-6-14-22-20(19)25/h10-13,19,24H,1-9,14-16H2,(H,22,25).
What are the key properties of 4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 431.00 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(8-hydroxyoctyl)-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 11464599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).