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

C14H15Cl2NO3S — CID 115559847

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride
SMILESO=C(c1c(Cl)cccc1S(=O)(=O)Cl)N1CC2CCCC2C1
InChIInChI=1S/C14H15Cl2NO3S/c15-11-5-2-6-12(21(16,19)20)13(11)14(18)17-7-9-3-1-4-10(9)8-17/h2,5-6,9-10H,1,3-4,7-8H2
InChIKeyVAMCBABABDRSJQ-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.14
Rot. Bonds2

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

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride (PubChem CID 115559847) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride
PubChem CID115559847
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride
SMILESO=C(c1c(Cl)cccc1S(=O)(=O)Cl)N1CC2CCCC2C1
InChIInChI=1S/C14H15Cl2NO3S/c15-11-5-2-6-12(21(16,19)20)13(11)14(18)17-7-9-3-1-4-10(9)8-17/h2,5-6,9-10H,1,3-4,7-8H2
InChIKeyVAMCBABABDRSJQ-UHFFFAOYSA-N
XLogP3.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.14
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)-3-chlorobenzenesulfonyl chloride?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride (CID 115559847) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride is O=C(c1c(Cl)cccc1S(=O)(=O)Cl)N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride?
The InChIKey is VAMCBABABDRSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c15-11-5-2-6-12(21(16,19)20)13(11)14(18)17-7-9-3-1-4-10(9)8-17/h2,5-6,9-10H,1,3-4,7-8H2.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride has a molecular weight of 348.25 g/mol, XLogP of 3.14, 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)-3-chlorobenzenesulfonyl chloride is sourced from PubChem (CID 115559847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).