N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide

C14H13BrClFN2O3S2 — CID 55908559

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NCc1cc(F)cc(Br)c1)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H13BrClFN2O3S2/c1-19(24(21,22)14-3-2-12(16)23-14)8-13(20)18-7-9-4-10(15)6-11(17)5-9/h2-6H,7-8H2,1H3,(H,18,20)
InChIKeyKRUJVUONBSIHHB-UHFFFAOYSA-N
MW455.76 g/mol
LogP3.24
Rot. Bonds6

About N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide

N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide (PubChem CID 55908559) has the molecular formula C14H13BrClFN2O3S2 and a molecular weight of 455.76 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
PubChem CID55908559
Molecular FormulaC14H13BrClFN2O3S2
Molecular Weight455.76 g/mol
Exact Mass453.92
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NCc1cc(F)cc(Br)c1)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H13BrClFN2O3S2/c1-19(24(21,22)14-3-2-12(16)23-14)8-13(20)18-7-9-4-10(15)6-11(17)5-9/h2-6H,7-8H2,1H3,(H,18,20)
InChIKeyKRUJVUONBSIHHB-UHFFFAOYSA-N
XLogP3.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.76
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 34242792
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-prop-2-enylacetamide
CID 9442232
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(3,3-dimethylbutyl)acetamide
CID 55656231
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 38253630
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,6-difluorophenyl)acetamide
CID 51158900
N-[3-[benzyl(methyl)amino]propyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
CID 46532542
N-[2-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]ethyl]benzamide
CID 38204108
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(3-methylphenyl)acetamide
CID 9341591
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(1-hydroxypropan-2-yl)acetamide
CID 78857238
N-(3-chlorophenyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide
CID 9412118
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-[4-(dimethylamino)phenyl]acetamide
CID 78776431
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide (CID 55908559) is N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide is CN(CC(=O)NCc1cc(F)cc(Br)c1)S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide?
The InChIKey is KRUJVUONBSIHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN2O3S2/c1-19(24(21,22)14-3-2-12(16)23-14)8-13(20)18-7-9-4-10(15)6-11(17)5-9/h2-6H,7-8H2,1H3,(H,18,20).
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide?
N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide has a molecular weight of 455.76 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 55908559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).