2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride

C14H16ClNO3S — CID 115559844

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride
SMILESO=C(c1ccccc1S(=O)(=O)Cl)N1CC2CCCC2C1
InChIInChI=1S/C14H16ClNO3S/c15-20(18,19)13-7-2-1-6-12(13)14(17)16-8-10-4-3-5-11(10)9-16/h1-2,6-7,10-11H,3-5,8-9H2
InChIKeyHEKWRXRLRVVJEN-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.49
Rot. Bonds2

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride (PubChem CID 115559844) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride
PubChem CID115559844
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride
SMILESO=C(c1ccccc1S(=O)(=O)Cl)N1CC2CCCC2C1
InChIInChI=1S/C14H16ClNO3S/c15-20(18,19)13-7-2-1-6-12(13)14(17)16-8-10-4-3-5-11(10)9-16/h1-2,6-7,10-11H,3-5,8-9H2
InChIKeyHEKWRXRLRVVJEN-UHFFFAOYSA-N
XLogP2.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride (CID 115559844) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride is O=C(c1ccccc1S(=O)(=O)Cl)N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride?
The InChIKey is HEKWRXRLRVVJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c15-20(18,19)13-7-2-1-6-12(13)14(17)16-8-10-4-3-5-11(10)9-16/h1-2,6-7,10-11H,3-5,8-9H2.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride has a molecular weight of 313.81 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride is sourced from PubChem (CID 115559844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).