3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide

C14H13BrFNO3S2 — CID 22427341

IUPAC3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccc(F)cc1
InChIInChI=1S/C14H13BrFNO3S2/c15-12-5-6-14(21-12)22(19,20)8-7-13(18)17-9-10-1-3-11(16)4-2-10/h1-6H,7-9H2,(H,17,18)
InChIKeyHKLSZZMUJBBYCI-UHFFFAOYSA-N
MW406.30 g/mol
LogP3.13
Rot. Bonds6

About 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide

3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 22427341) has the molecular formula C14H13BrFNO3S2 and a molecular weight of 406.30 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID22427341
Molecular FormulaC14H13BrFNO3S2
Molecular Weight406.30 g/mol
Exact Mass404.95
IUPAC Name3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccc(F)cc1
InChIInChI=1S/C14H13BrFNO3S2/c15-12-5-6-14(21-12)22(19,20)8-7-13(18)17-9-10-1-3-11(16)4-2-10/h1-6H,7-9H2,(H,17,18)
InChIKeyHKLSZZMUJBBYCI-UHFFFAOYSA-N
XLogP3.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromothien-2-yl)sulfonyl]-N-(thien-2-ylmethyl)propanamide
CID 3242944
N-(2-bromobenzyl)-2-(2-thienyl)acetamide
CID 1246426
1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 16003512
3-(4-bromophenyl)sulfonyl-N-(thiophen-2-ylmethyl)propanamide
CID 3240858
3-(4-bromophenyl)-N-(2-thienylmethyl)acrylamide
CID 887870
5-bromo-N-[2-(4-sulfamoylphenyl)ethyl]thiophene-2-carboxamide
CID 1245237
3-[(4-methylbenzyl)sulfonyl]-N-(thien-2-ylmethyl)propanamide
CID 3241727
N-benzyl-3-[(2-thienylsulfonyl)amino]propanamide
CID 9551483
N-[(5-bromothien-2-yl)sulfonyl]-N-(4-fluorobenzyl)glycinamide
CID 15994234
2-[(5-bromo-2-thienyl)sulfonyl-methyl-amino]-N-(4-fluorobenzyl)acetamide
CID 15996742
N~2~-[(5-bromothien-2-yl)sulfonyl]-N~2~-methyl-N~1~-(1-phenylethyl)glycinamide
CID 22430639
N~1~-benzyl-N~3~-[(5-bromothien-2-yl)sulfonyl]-beta-alaninamide
CID 16194060

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide (CID 22427341) is 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide is O=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccc(F)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is HKLSZZMUJBBYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3S2/c15-12-5-6-14(21-12)22(19,20)8-7-13(18)17-9-10-1-3-11(16)4-2-10/h1-6H,7-9H2,(H,17,18).
What are the key properties of 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide?
3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 406.30 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 22427341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).