N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide

C18H17FN6O5S — CID 55993883

IUPACN-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)Nc2ccc(-n3cccn3)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17FN6O5S/c19-14-10-12(2-5-16(14)24-9-1-7-22-24)23-18(26)6-8-21-15-4-3-13(31(20,29)30)11-17(15)25(27)28/h1-5,7,9-11,21H,6,8H2,(H,23,26)(H2,20,29,30)
InChIKeyFADKTPZTGNBRDM-UHFFFAOYSA-N
MW448.44 g/mol
LogP2.01
Rot. Bonds8

About N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide

N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide (PubChem CID 55993883) has the molecular formula C18H17FN6O5S and a molecular weight of 448.44 g/mol. Its IUPAC name is N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide.

Molecular Properties

Compound NameN-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
PubChem CID55993883
Molecular FormulaC18H17FN6O5S
Molecular Weight448.44 g/mol
Exact Mass448.10
IUPAC NameN-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
SMILESNS(=O)(=O)c1ccc(NCCC(=O)Nc2ccc(-n3cccn3)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17FN6O5S/c19-14-10-12(2-5-16(14)24-9-1-7-22-24)23-18(26)6-8-21-15-4-3-13(31(20,29)30)11-17(15)25(27)28/h1-5,7,9-11,21H,6,8H2,(H,23,26)(H2,20,29,30)
InChIKeyFADKTPZTGNBRDM-UHFFFAOYSA-N
XLogP2.01
TPSA162.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 24502548
N-[4-(4-methylphenoxy)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24503032
N-[6-(diethylamino)-3-pyridinyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55964508
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 37322815
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55819755
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(3-fluoro-4-pyrazol-1-ylphenyl)acetamide
CID 55892273
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
N-(2-methyl-1-phenylpropyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625531

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
The IUPAC name of N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide (CID 55993883) is N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide.
What is the SMILES notation for N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
The canonical SMILES for N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide is NS(=O)(=O)c1ccc(NCCC(=O)Nc2ccc(-n3cccn3)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
The InChIKey is FADKTPZTGNBRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O5S/c19-14-10-12(2-5-16(14)24-9-1-7-22-24)23-18(26)6-8-21-15-4-3-13(31(20,29)30)11-17(15)25(27)28/h1-5,7,9-11,21H,6,8H2,(H,23,26)(H2,20,29,30).
What are the key properties of N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide?
N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide has a molecular weight of 448.44 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide is sourced from PubChem (CID 55993883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).