3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol

C12H18ClNO3S2 — CID 97253315

IUPAC3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol
SMILESC[C@@]1(CCCO)CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H18ClNO3S2/c1-12(7-3-9-15)6-2-8-14(12)19(16,17)11-5-4-10(13)18-11/h4-5,15H,2-3,6-9H2,1H3/t12-/m0/s1
InChIKeyHIZMALJFRQDIFG-LBPRGKRZSA-N
MW323.87 g/mol
LogP2.72
Rot. Bonds5

About 3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol

3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol (PubChem CID 97253315) has the molecular formula C12H18ClNO3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol
PubChem CID97253315
Molecular FormulaC12H18ClNO3S2
Molecular Weight323.87 g/mol
Exact Mass323.04
IUPAC Name3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol
SMILESC[C@@]1(CCCO)CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H18ClNO3S2/c1-12(7-3-9-15)6-2-8-14(12)19(16,17)11-5-4-10(13)18-11/h4-5,15H,2-3,6-9H2,1H3/t12-/m0/s1
InChIKeyHIZMALJFRQDIFG-LBPRGKRZSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol (CID 97253315) is 3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol is C[C@@]1(CCCO)CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol?
The InChIKey is HIZMALJFRQDIFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18ClNO3S2/c1-12(7-3-9-15)6-2-8-14(12)19(16,17)11-5-4-10(13)18-11/h4-5,15H,2-3,6-9H2,1H3/t12-/m0/s1.
What are the key properties of 3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol?
3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol has a molecular weight of 323.87 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 97253315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).