N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide

C24H28ClNO4S — CID 140603220

IUPACN-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide
SMILESCC(C)COC1=C(Cc2cccc(CCN(Cl)S(=O)(=O)c3ccccc3)c2)C(=O)CC1
InChIInChI=1S/C24H28ClNO4S/c1-18(2)17-30-24-12-11-23(27)22(24)16-20-8-6-7-19(15-20)13-14-26(25)31(28,29)21-9-4-3-5-10-21/h3-10,15,18H,11-14,16-17H2,1-2H3
InChIKeyPHTNPMCYDNQOFJ-UHFFFAOYSA-N
MW462.01 g/mol
LogP4.91
Rot. Bonds10

About N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide

N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide (PubChem CID 140603220) has the molecular formula C24H28ClNO4S and a molecular weight of 462.01 g/mol. Its IUPAC name is N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide
PubChem CID140603220
Molecular FormulaC24H28ClNO4S
Molecular Weight462.01 g/mol
Exact Mass461.14
IUPAC NameN-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide
SMILESCC(C)COC1=C(Cc2cccc(CCN(Cl)S(=O)(=O)c3ccccc3)c2)C(=O)CC1
InChIInChI=1S/C24H28ClNO4S/c1-18(2)17-30-24-12-11-23(27)22(24)16-20-8-6-7-19(15-20)13-14-26(25)31(28,29)21-9-4-3-5-10-21/h3-10,15,18H,11-14,16-17H2,1-2H3
InChIKeyPHTNPMCYDNQOFJ-UHFFFAOYSA-N
XLogP4.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.01
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide
CID 87701025
2-methylpropyl 3-ethylbenzenesulfonate
CID 22436754
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
tert-butyl N-(4-chlorophenyl)sulfonyl-N-[2-[3-[(4-methoxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl]phenyl]ethyl]carbamate
CID 71142367
N-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 123917247
N-methyl-N-(5-phenylpentyl)benzenesulfonamide
CID 22024838
N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 80708286
3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82965253
3-(aminomethyl)-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 65486467
3-[2-[methyl(propan-2-yl)amino]ethyl]phenol
CID 167492179
N-(benzenesulfonyl)-N-(3-methylbutyl)acetamide
CID 118271385
3-(2-phenylethyl)-N-propan-2-ylbenzenesulfonamide
CID 91202186

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide?
The IUPAC name of N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide (CID 140603220) is N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide is CC(C)COC1=C(Cc2cccc(CCN(Cl)S(=O)(=O)c3ccccc3)c2)C(=O)CC1.
What is the InChIKey of N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide?
The InChIKey is PHTNPMCYDNQOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO4S/c1-18(2)17-30-24-12-11-23(27)22(24)16-20-8-6-7-19(15-20)13-14-26(25)31(28,29)21-9-4-3-5-10-21/h3-10,15,18H,11-14,16-17H2,1-2H3.
What are the key properties of N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide?
N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide has a molecular weight of 462.01 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 140603220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).