2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide

C18H18FN5O3S — CID 174942864

IUPAC2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide
SMILESNCc1ccc(CC(=O)Nc2ccc(-n3cc(F)cn3)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H18FN5O3S/c19-14-10-22-24(11-14)16-6-5-15(8-17(16)28(21,26)27)23-18(25)7-12-1-3-13(9-20)4-2-12/h1-6,8,10-11H,7,9,20H2,(H,23,25)(H2,21,26,27)
InChIKeyLLHSRPMIQJIQSJ-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.30
Rot. Bonds6

About 2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide

2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide (PubChem CID 174942864) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide
PubChem CID174942864
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Name2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide
SMILESNCc1ccc(CC(=O)Nc2ccc(-n3cc(F)cn3)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H18FN5O3S/c19-14-10-22-24(11-14)16-6-5-15(8-17(16)28(21,26)27)23-18(25)7-12-1-3-13(9-20)4-2-12/h1-6,8,10-11H,7,9,20H2,(H,23,25)(H2,21,26,27)
InChIKeyLLHSRPMIQJIQSJ-UHFFFAOYSA-N
XLogP1.30
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide
CID 151538876
2-(2-fluorophenyl)-N-[3-sulfamoyl-4-[4-(1,2,2-trifluoroethyl)pyrazol-1-yl]phenyl]acetamide
CID 175573072
N-[4-[4-(2,2-difluoroethyl)pyrazol-1-yl]-3-sulfamoylphenyl]-2-(2-methylphenyl)acetamide
CID 142500015
2-(3-chloro-4-pyridinyl)-N-[4-(4-cyanopyrazol-1-yl)-3-sulfamoylphenyl]acetamide;N-[4-(4-cyanopyrazol-1-yl)-3-sulfamoylphenyl]-2-[4-(difluoromethyl)phenyl]acetamide
CID 161261892
N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]-2-(4-fluorophenyl)acetamide
CID 155063461
5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid
CID 163968896
2-(4-acetamidophenyl)-N-(4-methyl-3-sulfamoylphenyl)acetamide
CID 18277249
N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 167846327
N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]-2-(3,4-difluorophenyl)acetamide
CID 155485807
5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate
CID 163848517
2-(2-chlorophenyl)-N-[4-(6,7-dihydro-4H-pyrano[4,3-c]pyrazol-2-yl)-3-sulfamoylphenyl]acetamide
CID 142472468
N-[4-(aminomethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 43152378

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide (CID 174942864) is 2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide is NCc1ccc(CC(=O)Nc2ccc(-n3cc(F)cn3)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide?
The InChIKey is LLHSRPMIQJIQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c19-14-10-22-24(11-14)16-6-5-15(8-17(16)28(21,26)27)23-18(25)7-12-1-3-13(9-20)4-2-12/h1-6,8,10-11H,7,9,20H2,(H,23,25)(H2,21,26,27).
What are the key properties of 2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide?
2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide has a molecular weight of 403.44 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-N-[4-(4-fluoropyrazol-1-yl)-3-sulfamoylphenyl]acetamide is sourced from PubChem (CID 174942864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).