(3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

C12H23N3O2S — CID 43602957

IUPAC(3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(N1CCCCCC1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H23N3O2S/c16-18(17,14-7-3-1-2-4-8-14)15-9-11-5-6-13-12(11)10-15/h11-13H,1-10H2/t11-,12+/m0/s1
InChIKeySXBSZPKDMPMOLH-NWDGAFQWSA-N
MW273.40 g/mol
LogP0.40
Rot. Bonds2

About (3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 43602957) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is (3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID43602957
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name(3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(N1CCCCCC1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H23N3O2S/c16-18(17,14-7-3-1-2-4-8-14)15-9-11-5-6-13-12(11)10-15/h11-13H,1-10H2/t11-,12+/m0/s1
InChIKeySXBSZPKDMPMOLH-NWDGAFQWSA-N
XLogP0.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 43602957) is (3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is O=S(=O)(N1CCCCCC1)N1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is SXBSZPKDMPMOLH-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H23N3O2S/c16-18(17,14-7-3-1-2-4-8-14)15-9-11-5-6-13-12(11)10-15/h11-13H,1-10H2/t11-,12+/m0/s1.
What are the key properties of (3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 273.40 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43602957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).