N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide

C17H25NO6S3 — CID 42654682

IUPACN-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)c2cccc(S(=O)(=O)NC3CCCCCC3)c2)C1
InChIInChI=1S/C17H25NO6S3/c19-25(20)11-10-17(13-25)26(21,22)15-8-5-9-16(12-15)27(23,24)18-14-6-3-1-2-4-7-14/h5,8-9,12,14,17-18H,1-4,6-7,10-11,13H2
InChIKeyYLFXTBAYFKLVRW-UHFFFAOYSA-N
MW435.59 g/mol
LogP1.65
Rot. Bonds5

About N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide

N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide (PubChem CID 42654682) has the molecular formula C17H25NO6S3 and a molecular weight of 435.59 g/mol. Its IUPAC name is N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
PubChem CID42654682
Molecular FormulaC17H25NO6S3
Molecular Weight435.59 g/mol
Exact Mass435.08
IUPAC NameN-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)c2cccc(S(=O)(=O)NC3CCCCCC3)c2)C1
InChIInChI=1S/C17H25NO6S3/c19-25(20)11-10-17(13-25)26(21,22)15-8-5-9-16(12-15)27(23,24)18-14-6-3-1-2-4-7-14/h5,8-9,12,14,17-18H,1-4,6-7,10-11,13H2
InChIKeyYLFXTBAYFKLVRW-UHFFFAOYSA-N
XLogP1.65
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996571
N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
CID 42655920
N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996876
N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996892
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 38996753
N-cyclohexyl-3-methylsulfonylbenzenesulfonamide
CID 6462647
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 42655114
N-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 109063223
N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996789
N-cyclooctyl-3-fluorobenzenesulfonamide
CID 26948335
N-cyclooctyl-3-methylbenzenesulfonamide
CID 2497018
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42656206

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide?
The IUPAC name of N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide (CID 42654682) is N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide is O=S1(=O)CCC(S(=O)(=O)c2cccc(S(=O)(=O)NC3CCCCCC3)c2)C1.
What is the InChIKey of N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide?
The InChIKey is YLFXTBAYFKLVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S3/c19-25(20)11-10-17(13-25)26(21,22)15-8-5-9-16(12-15)27(23,24)18-14-6-3-1-2-4-7-14/h5,8-9,12,14,17-18H,1-4,6-7,10-11,13H2.
What are the key properties of N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide?
N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide has a molecular weight of 435.59 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 42654682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).