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

C12H15ClN2O3S — CID 115562674

IUPAC5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride
SMILESO=C(c1cc(S(=O)(=O)Cl)c[nH]1)N1CC2CCCC2C1
InChIInChI=1S/C12H15ClN2O3S/c13-19(17,18)10-4-11(14-5-10)12(16)15-6-8-2-1-3-9(8)7-15/h4-5,8-9,14H,1-3,6-7H2
InChIKeyIDWIDSOVNLZBSI-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.81
Rot. Bonds2

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

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride (PubChem CID 115562674) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride
PubChem CID115562674
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride
SMILESO=C(c1cc(S(=O)(=O)Cl)c[nH]1)N1CC2CCCC2C1
InChIInChI=1S/C12H15ClN2O3S/c13-19(17,18)10-4-11(14-5-10)12(16)15-6-8-2-1-3-9(8)7-15/h4-5,8-9,14H,1-3,6-7H2
InChIKeyIDWIDSOVNLZBSI-UHFFFAOYSA-N
XLogP1.81
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
The IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride (CID 115562674) is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride.
What is the SMILES notation for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
The canonical SMILES for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride is O=C(c1cc(S(=O)(=O)Cl)c[nH]1)N1CC2CCCC2C1.
What is the InChIKey of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
The InChIKey is IDWIDSOVNLZBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c13-19(17,18)10-4-11(14-5-10)12(16)15-6-8-2-1-3-9(8)7-15/h4-5,8-9,14H,1-3,6-7H2.
What are the key properties of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride has a molecular weight of 302.78 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride is sourced from PubChem (CID 115562674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).