6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide

C19H26ClNO4S — CID 161241544

IUPAC6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1c(Cl)ccc(CC(=O)CC2CCC=C2C)c1O
InChIInChI=1S/C19H26ClNO4S/c1-4-21(5-2)26(24,25)19-17(20)10-9-15(18(19)23)12-16(22)11-14-8-6-7-13(14)3/h7,9-10,14,23H,4-6,8,11-12H2,1-3H3
InChIKeyVABNFMDSHUNVBB-UHFFFAOYSA-N
MW399.94 g/mol
LogP3.93
Rot. Bonds8

About 6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide

6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide (PubChem CID 161241544) has the molecular formula C19H26ClNO4S and a molecular weight of 399.94 g/mol. Its IUPAC name is 6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide
PubChem CID161241544
Molecular FormulaC19H26ClNO4S
Molecular Weight399.94 g/mol
Exact Mass399.13
IUPAC Name6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1c(Cl)ccc(CC(=O)CC2CCC=C2C)c1O
InChIInChI=1S/C19H26ClNO4S/c1-4-21(5-2)26(24,25)19-17(20)10-9-15(18(19)23)12-16(22)11-14-8-6-7-13(14)3/h7,9-10,14,23H,4-6,8,11-12H2,1-3H3
InChIKeyVABNFMDSHUNVBB-UHFFFAOYSA-N
XLogP3.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)propan-2-one
CID 147729484
1-[4-chloro-3-(3-fluoroazetidin-1-yl)sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)propan-2-one
CID 160940867
2,6-dichloro-N,N-diethylbenzenesulfonamide
CID 3331535
3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide
CID 107091147
2-chloro-5-(diethylsulfamoyl)benzoate
CID 4206054
2-chloro-5-[cyclobutylmethyl(ethyl)sulfamoyl]benzoic acid
CID 107397553
3-chloro-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)benzenesulfonamide
CID 107091207
1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 144967279
6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 58466563
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 55473112
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
ethyl 2-(3,4-dichloro-2-hydroxyphenyl)acetate
CID 171030260

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide?
The IUPAC name of 6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide (CID 161241544) is 6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide?
The canonical SMILES for 6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1c(Cl)ccc(CC(=O)CC2CCC=C2C)c1O.
What is the InChIKey of 6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide?
The InChIKey is VABNFMDSHUNVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4S/c1-4-21(5-2)26(24,25)19-17(20)10-9-15(18(19)23)12-16(22)11-14-8-6-7-13(14)3/h7,9-10,14,23H,4-6,8,11-12H2,1-3H3.
What are the key properties of 6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide?
6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide has a molecular weight of 399.94 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N,N-diethyl-2-hydroxy-3-[3-(2-methylcyclopent-2-en-1-yl)-2-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 161241544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).