3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide

C16H22N2O5S2 — CID 97202425

IUPAC3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1cccc(S(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C16H22N2O5S2/c1-3-13(4-2)17-16(19)12-6-5-7-15(10-12)25(22,23)18-14-8-9-24(20,21)11-14/h5-10,13-14,18H,3-4,11H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyPLXSONLVAIZJEV-AWEZNQCLSA-N
MW386.50 g/mol
LogP1.19
Rot. Bonds7

About 3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide

3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide (PubChem CID 97202425) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide
PubChem CID97202425
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Name3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1cccc(S(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C16H22N2O5S2/c1-3-13(4-2)17-16(19)12-6-5-7-15(10-12)25(22,23)18-14-8-9-24(20,21)11-14/h5-10,13-14,18H,3-4,11H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyPLXSONLVAIZJEV-AWEZNQCLSA-N
XLogP1.19
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-3-(cyclopentylsulfamoyl)benzamide
CID 119585530
2-[[3-(cyclopentylsulfamoyl)benzoyl]amino]butanoic acid
CID 119223890
3-(benzylsulfamoyl)-N-(1-hydroxybutan-2-yl)benzamide
CID 4227371
3-(cyclopentylsulfamoyl)-N-ethylbenzamide
CID 30830540
N-(1-amino-4-methylpentan-2-yl)-3-(propan-2-ylsulfamoyl)benzamide;hydrochloride
CID 119587994
3-(cyclopropylsulfamoyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 46570374
N-benzhydryl-3-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 24536401
N-(3-aminobutyl)-3-(cyclopropylsulfamoyl)benzamide;hydrochloride
CID 119495504
N-pentan-3-yl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2623054
4-[(3-ethylsulfonylbenzoyl)amino]pentanoic acid
CID 120534959
N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide
CID 114311708
3-(cyclopropylsulfamoyl)-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500565

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide?
The IUPAC name of 3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide (CID 97202425) is 3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide.
What is the SMILES notation for 3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide?
The canonical SMILES for 3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide is CCC(CC)NC(=O)c1cccc(S(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)c1.
What is the InChIKey of 3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide?
The InChIKey is PLXSONLVAIZJEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-3-13(4-2)17-16(19)12-6-5-7-15(10-12)25(22,23)18-14-8-9-24(20,21)11-14/h5-10,13-14,18H,3-4,11H2,1-2H3,(H,17,19)/t14-/m0/s1.
What are the key properties of 3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide?
3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide has a molecular weight of 386.50 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]sulfamoyl]-N-pentan-3-ylbenzamide is sourced from PubChem (CID 97202425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).