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

C16H16ClFN2O3S2 — CID 53112330

IUPAC3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN2O3S2/c17-13-9-11(3-5-14(13)18)16(21)19-10-12-4-6-15(24-12)25(22,23)20-7-1-2-8-20/h3-6,9H,1-2,7-8,10H2,(H,19,21)
InChIKeyHHASPMNYDNKLCY-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.26
Rot. Bonds5

About 3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide

3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide (PubChem CID 53112330) has the molecular formula C16H16ClFN2O3S2 and a molecular weight of 402.90 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
PubChem CID53112330
Molecular FormulaC16H16ClFN2O3S2
Molecular Weight402.90 g/mol
Exact Mass402.03
IUPAC Name3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN2O3S2/c17-13-9-11(3-5-14(13)18)16(21)19-10-12-4-6-15(24-12)25(22,23)20-7-1-2-8-20/h3-6,9H,1-2,7-8,10H2,(H,19,21)
InChIKeyHHASPMNYDNKLCY-UHFFFAOYSA-N
XLogP3.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
3,4-difluoro-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41311320
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 17481811
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide
CID 53112426
3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41311974
3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41297055
2-(3,4-dichlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 26061260
N-[(4-chlorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 8713130

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide (CID 53112330) is 3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The InChIKey is HHASPMNYDNKLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O3S2/c17-13-9-11(3-5-14(13)18)16(21)19-10-12-4-6-15(24-12)25(22,23)20-7-1-2-8-20/h3-6,9H,1-2,7-8,10H2,(H,19,21).
What are the key properties of 3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide has a molecular weight of 402.90 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 53112330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).