1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C12H17ClN2O2S2 — CID 103100348

IUPAC1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCc1cc(S(=O)(=O)N2C(C)CC3CNCC32)sc1Cl
InChIInChI=1S/C12H17ClN2O2S2/c1-7-3-11(18-12(7)13)19(16,17)15-8(2)4-9-5-14-6-10(9)15/h3,8-10,14H,4-6H2,1-2H3
InChIKeyMFJCIIFLELNMIF-UHFFFAOYSA-N
MW320.87 g/mol
LogP2.08
Rot. Bonds2

About 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 103100348) has the molecular formula C12H17ClN2O2S2 and a molecular weight of 320.87 g/mol. Its IUPAC name is 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID103100348
Molecular FormulaC12H17ClN2O2S2
Molecular Weight320.87 g/mol
Exact Mass320.04
IUPAC Name1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCc1cc(S(=O)(=O)N2C(C)CC3CNCC32)sc1Cl
InChIInChI=1S/C12H17ClN2O2S2/c1-7-3-11(18-12(7)13)19(16,17)15-8(2)4-9-5-14-6-10(9)15/h3,8-10,14H,4-6H2,1-2H3
InChIKeyMFJCIIFLELNMIF-UHFFFAOYSA-N
XLogP2.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.87
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 103100348) is 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is Cc1cc(S(=O)(=O)N2C(C)CC3CNCC32)sc1Cl.
What is the InChIKey of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is MFJCIIFLELNMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S2/c1-7-3-11(18-12(7)13)19(16,17)15-8(2)4-9-5-14-6-10(9)15/h3,8-10,14H,4-6H2,1-2H3.
What are the key properties of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 320.87 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 103100348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).