8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole

C38H35N7O7S2 — CID 157411105

IUPAC8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(N)ccc2CC3)cc1.Cc1nn(-c2ccc(S(C)(=O)=O)cc2)c2c1CCc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C19H18N4O3S.C19H17N3O4S/c1-27(25,26)14-7-5-13(6-8-14)23-18-15(17(22-23)19(21)24)9-3-11-2-4-12(20)10-16(11)18;1-12-17-10-4-13-3-5-15(22(23)24)11-18(13)19(17)21(20-12)14-6-8-16(9-7-14)27(2,25)26/h2,4-8,10H,3,9,20H2,1H3,(H2,21,24);3,5-9,11H,4,10H2,1-2H3
InChIKeyBOHKKYROQNURBU-UHFFFAOYSA-N
MW765.87 g/mol
LogP4.98
Rot. Bonds6

About 8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole

8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole (PubChem CID 157411105) has the molecular formula C38H35N7O7S2 and a molecular weight of 765.87 g/mol. Its IUPAC name is 8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole.

Molecular Properties

Compound Name8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole
PubChem CID157411105
Molecular FormulaC38H35N7O7S2
Molecular Weight765.87 g/mol
Exact Mass765.20
IUPAC Name8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole
SMILESCS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(N)ccc2CC3)cc1.Cc1nn(-c2ccc(S(C)(=O)=O)cc2)c2c1CCc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C19H18N4O3S.C19H17N3O4S/c1-27(25,26)14-7-5-13(6-8-14)23-18-15(17(22-23)19(21)24)9-3-11-2-4-12(20)10-16(11)18;1-12-17-10-4-13-3-5-15(22(23)24)11-18(13)19(17)21(20-12)14-6-8-16(9-7-14)27(2,25)26/h2,4-8,10H,3,9,20H2,1H3,(H2,21,24);3,5-9,11H,4,10H2,1-2H3
InChIKeyBOHKKYROQNURBU-UHFFFAOYSA-N
XLogP4.98
TPSA216.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.87
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole?
The IUPAC name of 8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole (CID 157411105) is 8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole.
What is the SMILES notation for 8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole?
The canonical SMILES for 8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole is CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(N)ccc2CC3)cc1.Cc1nn(-c2ccc(S(C)(=O)=O)cc2)c2c1CCc1ccc([N+](=O)[O-])cc1-2.
What is the InChIKey of 8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole?
The InChIKey is BOHKKYROQNURBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S.C19H17N3O4S/c1-27(25,26)14-7-5-13(6-8-14)23-18-15(17(22-23)19(21)24)9-3-11-2-4-12(20)10-16(11)18;1-12-17-10-4-13-3-5-15(22(23)24)11-18(13)19(17)21(20-12)14-6-8-16(9-7-14)27(2,25)26/h2,4-8,10H,3,9,20H2,1H3,(H2,21,24);3,5-9,11H,4,10H2,1-2H3.
What are the key properties of 8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole?
8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole has a molecular weight of 765.87 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole is sourced from PubChem (CID 157411105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).