4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid

C24H21N7O8S — CID 13007597

IUPAC4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cccc43)cc2)c1
InChIInChI=1S/C24H21N7O8S/c32-22(11-12-23(33)34)26-17-3-1-4-18(13-17)40(38,39)29-16-9-7-15(8-10-16)27-28-24(35)30-20-5-2-6-21(31(36)37)19(20)14-25-30/h1-10,13-14,27,29H,11-12H2,(H,26,32)(H,28,35)(H,33,34)
InChIKeyKINWJXYHHITMRE-UHFFFAOYSA-N
MW567.54 g/mol
LogP3.13
Rot. Bonds10

About 4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid

4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid (PubChem CID 13007597) has the molecular formula C24H21N7O8S and a molecular weight of 567.54 g/mol. Its IUPAC name is 4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid
PubChem CID13007597
Molecular FormulaC24H21N7O8S
Molecular Weight567.54 g/mol
Exact Mass567.12
IUPAC Name4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cccc43)cc2)c1
InChIInChI=1S/C24H21N7O8S/c32-22(11-12-23(33)34)26-17-3-1-4-18(13-17)40(38,39)29-16-9-7-15(8-10-16)27-28-24(35)30-20-5-2-6-21(31(36)37)19(20)14-25-30/h1-10,13-14,27,29H,11-12H2,(H,26,32)(H,28,35)(H,33,34)
InChIKeyKINWJXYHHITMRE-UHFFFAOYSA-N
XLogP3.13
TPSA214.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide
CID 22889771
N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]-2H-pyridin-1-yl]acetamide
CID 22889966
N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide
CID 22889967
N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide
CID 22943150
N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-(2-oxidoperoxysulfanylethyl)piperidin-1-ium-1-yl]acetamide
CID 59916327
N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide
CID 59916328

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid (CID 13007597) is 4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cccc43)cc2)c1.
What is the InChIKey of 4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid?
The InChIKey is KINWJXYHHITMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O8S/c32-22(11-12-23(33)34)26-17-3-1-4-18(13-17)40(38,39)29-16-9-7-15(8-10-16)27-28-24(35)30-20-5-2-6-21(31(36)37)19(20)14-25-30/h1-10,13-14,27,29H,11-12H2,(H,26,32)(H,28,35)(H,33,34).
What are the key properties of 4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid?
4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid has a molecular weight of 567.54 g/mol, XLogP of 3.13, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 13007597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).