8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C21H22N6O4S — CID 10297872

IUPAC8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESC[C@@H](N)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2
InChIInChI=1S/C21H22N6O4S/c1-11(22)21(29)25-13-4-2-12-3-9-16-18(20(23)28)26-27(19(16)17(12)10-13)14-5-7-15(8-6-14)32(24,30)31/h2,4-8,10-11H,3,9,22H2,1H3,(H2,23,28)(H,25,29)(H2,24,30,31)/t11-/m1/s1
InChIKeyMROXJYUYWZLVSV-LLVKDONJSA-N
MW454.51 g/mol
LogP0.67
Rot. Bonds5

About 8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10297872) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10297872
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESC[C@@H](N)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2
InChIInChI=1S/C21H22N6O4S/c1-11(22)21(29)25-13-4-2-12-3-9-16-18(20(23)28)26-27(19(16)17(12)10-13)14-5-7-15(8-6-14)32(24,30)31/h2,4-8,10-11H,3,9,22H2,1H3,(H2,23,28)(H,25,29)(H2,24,30,31)/t11-/m1/s1
InChIKeyMROXJYUYWZLVSV-LLVKDONJSA-N
XLogP0.67
TPSA176.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-sulfamoylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291503
sodium;8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;8-[[(2S)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;bis(8-amino-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide);tert-butyl N-[(2R)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[3-carbamoyl-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]amino]-1-oxopropan-2-yl]carbamate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydroxide;tetrahydrochloride
CID 162043715
8-[(4-methoxyphenyl)sulfonylamino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10187615
8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291542
8-[[(2E,4Z)-2,7-dimethylocta-2,4,6-trienoyl]amino]-1-(4-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142223066
1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 58818206
8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291802
8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291636
1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 87999814
8-[(2,3-dichlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;fluoromethane
CID 142828680
8-[[(Z)-2-ethylhept-5-enoyl]amino]-1-(4-fluoro-3-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142223038
8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 69411499

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10297872) is 8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is C[C@@H](N)C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.
What is the InChIKey of 8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is MROXJYUYWZLVSV-LLVKDONJSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-11(22)21(29)25-13-4-2-12-3-9-16-18(20(23)28)26-27(19(16)17(12)10-13)14-5-7-15(8-6-14)32(24,30)31/h2,4-8,10-11H,3,9,22H2,1H3,(H2,23,28)(H,25,29)(H2,24,30,31)/t11-/m1/s1.
What are the key properties of 8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10297872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).