4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide

C21H33ClN2O3S — CID 11774708

IUPAC4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCCCCCCCCCN(C1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H33ClN2O3S/c1-2-3-4-5-6-7-10-17-24(20-11-8-9-16-23-21(20)25)28(26,27)19-14-12-18(22)13-15-19/h12-15,20H,2-11,16-17H2,1H3,(H,23,25)
InChIKeyXFDVPASKJNHLNZ-UHFFFAOYSA-N
MW429.03 g/mol
LogP4.75
Rot. Bonds11

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

4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 11774708) has the molecular formula C21H33ClN2O3S and a molecular weight of 429.03 g/mol. Its IUPAC name is 4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID11774708
Molecular FormulaC21H33ClN2O3S
Molecular Weight429.03 g/mol
Exact Mass428.19
IUPAC Name4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCCCCCCCCCN(C1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H33ClN2O3S/c1-2-3-4-5-6-7-10-17-24(20-11-8-9-16-23-21(20)25)28(26,27)19-14-12-18(22)13-15-19/h12-15,20H,2-11,16-17H2,1H3,(H,23,25)
InChIKeyXFDVPASKJNHLNZ-UHFFFAOYSA-N
XLogP4.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.03
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 11774708) is 4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide is CCCCCCCCCN(C1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is XFDVPASKJNHLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2O3S/c1-2-3-4-5-6-7-10-17-24(20-11-8-9-16-23-21(20)25)28(26,27)19-14-12-18(22)13-15-19/h12-15,20H,2-11,16-17H2,1H3,(H,23,25).
What are the key properties of 4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 429.03 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 11774708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).