(3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide

C14H17NO5S2 — CID 166291996

IUPAC(3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)C1C[C@@H]2CS(=O)(=O)C[C@@H]2C1
InChIInChI=1S/C14H17NO5S2/c16-14(15-22(19,20)13-4-2-1-3-5-13)10-6-11-8-21(17,18)9-12(11)7-10/h1-5,10-12H,6-9H2,(H,15,16)/t10?,11-,12+
InChIKeyZYPRRCSMMQDARB-YOGCLGLASA-N
MW343.43 g/mol
LogP0.56
Rot. Bonds3

About (3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide

(3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide (PubChem CID 166291996) has the molecular formula C14H17NO5S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide
PubChem CID166291996
Molecular FormulaC14H17NO5S2
Molecular Weight343.43 g/mol
Exact Mass343.05
IUPAC Name(3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)C1C[C@@H]2CS(=O)(=O)C[C@@H]2C1
InChIInChI=1S/C14H17NO5S2/c16-14(15-22(19,20)13-4-2-1-3-5-13)10-6-11-8-21(17,18)9-12(11)7-10/h1-5,10-12H,6-9H2,(H,15,16)/t10?,11-,12+
InChIKeyZYPRRCSMMQDARB-YOGCLGLASA-N
XLogP0.56
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide with MolForge

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Related Compounds

3-amino-N-(benzenesulfonyl)cyclopentane-1-carboxamide
CID 103308923
4-(aminomethyl)-N-(benzenesulfonyl)cyclohexane-1-carboxamide
CID 75277368
N-(benzenesulfonyl)-4-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 137474003
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
(6S,8R)-N-(benzenesulfonyl)-2,8-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxamide
CID 154871131
N-(benzenesulfonyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 103308797
N,N'-bis(benzenesulfonyl)butanediamide
CID 12893964
(3S)-N-(benzenesulfonyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94185832
[(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 98117157
2-(aminomethyl)-N-(benzenesulfonyl)cyclohexane-1-carboxamide
CID 103308898
N-[4-(aminomethyl)phenyl]sulfonyl-2,3-dihydro-1H-indene-2-carboxamide
CID 112521990
methyl N-(benzenesulfonyl)carbamate
CID 676519

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide?
The IUPAC name of (3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide (CID 166291996) is (3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide?
The canonical SMILES for (3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide is O=C(NS(=O)(=O)c1ccccc1)C1C[C@@H]2CS(=O)(=O)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide?
The InChIKey is ZYPRRCSMMQDARB-YOGCLGLASA-N. The full InChI is InChI=1S/C14H17NO5S2/c16-14(15-22(19,20)13-4-2-1-3-5-13)10-6-11-8-21(17,18)9-12(11)7-10/h1-5,10-12H,6-9H2,(H,15,16)/t10?,11-,12+.
What are the key properties of (3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide?
(3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-(benzenesulfonyl)-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide is sourced from PubChem (CID 166291996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).