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

C20H31ClN2O4S — CID 69471206

IUPAC4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(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)/t19-/m1/s1
InChIKeyYVWALDGFNSCJQP-LJQANCHMSA-N
MW431.00 g/mol
LogP3.33
Rot. Bonds11

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

4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 69471206) has the molecular formula C20H31ClN2O4S and a molecular weight of 431.00 g/mol. Its IUPAC name is 4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID69471206
Molecular FormulaC20H31ClN2O4S
Molecular Weight431.00 g/mol
Exact Mass430.17
IUPAC Name4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(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)/t19-/m1/s1
InChIKeyYVWALDGFNSCJQP-LJQANCHMSA-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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Related Compounds

4-chloro-N-(3-methylbutyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444081
4-Chloro-N-(2-oxo-azepan-3-yl)-benzenesulfonamide
CID 2738683
2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]-N-(3-hydroxypropyl)acetamide
CID 2244178
4-chloro-N-hexyl-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444082
4-chloro-N-(5-methylhexyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444083
4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 44444090
4-chloro-N-(4-cyanobutyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444091
4-chloro-N-(4-chlorobutyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444092
4-chloro-N-[(3R)-2-oxoazepan-3-yl]-N-propylbenzenesulfonamide
CID 44444080
5-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]pentanoic acid
CID 44444093
C16-K-cBB1
CID 156017055
N-[(2S)-6-amino-1-[2-[[(2S)-1-amino-1-oxopropan-2-yl]-(4-chlorophenyl)sulfonylamino]ethylamino]-1-oxohexan-2-yl]decanamide
CID 156009925

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 69471206) is 4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is O=C1NCCCC[C@H]1N(CCCCCCCCO)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is YVWALDGFNSCJQP-LJQANCHMSA-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)/t19-/m1/s1.
What are the key properties of 4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
4-chloro-N-(8-hydroxyoctyl)-N-[(3R)-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-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 69471206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).