4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

C21H24ClNO4S — CID 149230900

IUPAC4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCCOc1ccc(Cl)cc1CC(=O)[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C21H24ClNO4S/c1-4-27-18-10-7-15(22)11-14(18)12-17(24)20-19(21(20,2)3)13-5-8-16(9-6-13)28(23,25)26/h5-11,19-20H,4,12H2,1-3H3,(H2,23,25,26)/t19-,20-/m1/s1
InChIKeyXKGZGPDJMYHBKL-WOJBJXKFSA-N
MW421.95 g/mol
LogP3.94
Rot. Bonds7

About 4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 149230900) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is 4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID149230900
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCCOc1ccc(Cl)cc1CC(=O)[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C21H24ClNO4S/c1-4-27-18-10-7-15(22)11-14(18)12-17(24)20-19(21(20,2)3)13-5-8-16(9-6-13)28(23,25)26/h5-11,19-20H,4,12H2,1-3H3,(H2,23,25,26)/t19-,20-/m1/s1
InChIKeyXKGZGPDJMYHBKL-WOJBJXKFSA-N
XLogP3.94
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3S)-N-(5-chloro-2-ethoxyphenyl)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide
CID 162101746
4-[(1R,3R)-3-[2-(4,5-difluoro-2-methylphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 146919016
N-(5-chloro-2-ethoxyphenyl)-2,2-dicyclohexyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide
CID 155531422
5-chloro-N-[(1S,3R)-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropyl]-2-methoxybenzamide
CID 25222733
N'-hydroxy-2,2-dimethyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboximidamide
CID 130455338
4-ethoxy-3-fluorobenzenesulfonamide
CID 43164444
4-[(1S,3S)-3-[(5-chloro-2-methoxyphenyl)carbamoyl]-2,2-dimethylcyclopropyl]benzenesulfonyl chloride
CID 160850173
3-(5-chloro-2-ethoxyphenyl)propanoyl chloride
CID 82041837
4-[(1R,3R)-3-[(5-fluoro-2-methoxyphenoxy)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 129160441
4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292800
2-(4-chlorophenyl)-N-[2-(2-ethyl-4-sulfamoylphenoxy)ethyl]acetamide
CID 110315454
trans-(1S,3S)-N,2,2-trimethyl-N-phenyl-3-(4-sulfamoylphenyl)cyclopropane-1-carboxamide
CID 158340144

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 149230900) is 4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is CCOc1ccc(Cl)cc1CC(=O)[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C.
What is the InChIKey of 4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is XKGZGPDJMYHBKL-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-4-27-18-10-7-15(22)11-14(18)12-17(24)20-19(21(20,2)3)13-5-8-16(9-6-13)28(23,25)26/h5-11,19-20H,4,12H2,1-3H3,(H2,23,25,26)/t19-,20-/m1/s1.
What are the key properties of 4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 421.95 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-3-[2-(5-chloro-2-ethoxyphenyl)acetyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 149230900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).