4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide

C18H18ClNO5S2 — CID 40817585

IUPAC4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(N([C@H]2C=CS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO5S2/c1-2-25-17-7-5-15(6-8-17)20(16-11-12-26(21,22)13-16)27(23,24)18-9-3-14(19)4-10-18/h3-12,16H,2,13H2,1H3/t16-/m0/s1
InChIKeyNWUAOLGTSRGYBI-INIZCTEOSA-N
MW427.93 g/mol
LogP3.24
Rot. Bonds6

About 4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide

4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide (PubChem CID 40817585) has the molecular formula C18H18ClNO5S2 and a molecular weight of 427.93 g/mol. Its IUPAC name is 4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide
PubChem CID40817585
Molecular FormulaC18H18ClNO5S2
Molecular Weight427.93 g/mol
Exact Mass427.03
IUPAC Name4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(N([C@H]2C=CS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO5S2/c1-2-25-17-7-5-15(6-8-17)20(16-11-12-26(21,22)13-16)27(23,24)18-9-3-14(19)4-10-18/h3-12,16H,2,13H2,1H3/t16-/m0/s1
InChIKeyNWUAOLGTSRGYBI-INIZCTEOSA-N
XLogP3.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 40817586
4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide
CID 18866905
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)benzamide
CID 43954723
2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 16798429
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 2222051
N-(3-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-ethoxybenzamide
CID 40505455
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 40505382
5-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methyl-N-phenylbenzenesulfonamide
CID 129400571
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)-2,6-difluorobenzamide
CID 40505584
N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzenesulfonamide
CID 27307815
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)butanamide
CID 19210329
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 40505568

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide (CID 40817585) is 4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide is CCOc1ccc(N([C@H]2C=CS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide?
The InChIKey is NWUAOLGTSRGYBI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClNO5S2/c1-2-25-17-7-5-15(6-8-17)20(16-11-12-26(21,22)13-16)27(23,24)18-9-3-14(19)4-10-18/h3-12,16H,2,13H2,1H3/t16-/m0/s1.
What are the key properties of 4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide?
4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide has a molecular weight of 427.93 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 40817585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).