2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide

C15H16ClFN2O4S3 — CID 35407517

IUPAC2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H16ClFN2O4S3/c16-13-9-11(17)3-5-14(13)25(20,21)18-10-12-4-6-15(24-12)26(22,23)19-7-1-2-8-19/h3-6,9,18H,1-2,7-8,10H2
InChIKeyMAERUIZDVDYNSQ-UHFFFAOYSA-N
MW438.96 g/mol
LogP2.80
Rot. Bonds6

About 2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide

2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide (PubChem CID 35407517) has the molecular formula C15H16ClFN2O4S3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide
PubChem CID35407517
Molecular FormulaC15H16ClFN2O4S3
Molecular Weight438.96 g/mol
Exact Mass437.99
IUPAC Name2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H16ClFN2O4S3/c16-13-9-11(17)3-5-14(13)25(20,21)18-10-12-4-6-15(24-12)26(22,23)19-7-1-2-8-19/h3-6,9,18H,1-2,7-8,10H2
InChIKeyMAERUIZDVDYNSQ-UHFFFAOYSA-N
XLogP2.80
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide (CID 35407517) is 2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide?
The InChIKey is MAERUIZDVDYNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O4S3/c16-13-9-11(17)3-5-14(13)25(20,21)18-10-12-4-6-15(24-12)26(22,23)19-7-1-2-8-19/h3-6,9,18H,1-2,7-8,10H2.
What are the key properties of 2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide?
2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide has a molecular weight of 438.96 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 35407517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).