[4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C17H18ClNO3S2 — CID 134005205

IUPAC[4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CS(=O)(=O)Cc2ccc(Cl)s2)cc1)N1CCCC1
InChIInChI=1S/C17H18ClNO3S2/c18-16-8-7-15(23-16)12-24(21,22)11-13-3-5-14(6-4-13)17(20)19-9-1-2-10-19/h3-8H,1-2,9-12H2
InChIKeyPCMIPUFSLAGPIK-UHFFFAOYSA-N
MW383.92 g/mol
LogP3.75
Rot. Bonds5

About [4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 134005205) has the molecular formula C17H18ClNO3S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is [4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID134005205
Molecular FormulaC17H18ClNO3S2
Molecular Weight383.92 g/mol
Exact Mass383.04
IUPAC Name[4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CS(=O)(=O)Cc2ccc(Cl)s2)cc1)N1CCCC1
InChIInChI=1S/C17H18ClNO3S2/c18-16-8-7-15(23-16)12-24(21,22)11-13-3-5-14(6-4-13)17(20)19-9-1-2-10-19/h3-8H,1-2,9-12H2
InChIKeyPCMIPUFSLAGPIK-UHFFFAOYSA-N
XLogP3.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 134005205) is [4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(CS(=O)(=O)Cc2ccc(Cl)s2)cc1)N1CCCC1.
What is the InChIKey of [4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is PCMIPUFSLAGPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S2/c18-16-8-7-15(23-16)12-24(21,22)11-13-3-5-14(6-4-13)17(20)19-9-1-2-10-19/h3-8H,1-2,9-12H2.
What are the key properties of [4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 383.92 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 134005205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).