2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C18H17N5O3S — CID 68987052

IUPAC2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESNc1ccccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C18H17N5O3S/c19-15-9-5-4-8-13(15)18(24)20-17-14-10-23(11-16(14)21-22-17)27(25,26)12-6-2-1-3-7-12/h1-9H,10-11,19H2,(H2,20,21,22,24)
InChIKeyNRDGSJBSNUAZBW-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.95
Rot. Bonds4

About 2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 68987052) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID68987052
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESNc1ccccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C18H17N5O3S/c19-15-9-5-4-8-13(15)18(24)20-17-14-10-23(11-16(14)21-22-17)27(25,26)12-6-2-1-3-7-12/h1-9H,10-11,19H2,(H2,20,21,22,24)
InChIKeyNRDGSJBSNUAZBW-UHFFFAOYSA-N
XLogP1.95
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)benzamide
CID 24752737
2-(aminomethyl)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 67203186
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(dimethylamino)benzamide
CID 67493798
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-methoxybenzamide
CID 67493797
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67493689
4-(4-tert-butylpiperazin-1-yl)-N-[5-(3-fluorophenyl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 68989242
2-amino-N-[5-(3-fluoro-5-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67494269
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 119946832
3-benzamido-N,N-dimethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
CID 71477723
2-amino-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]benzamide;dihydrochloride
CID 119946153
N-[5-(3-chlorothiophen-2-yl)sulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24751470
4-(dimethylamino)-1-N-(7,7-dimethyl-5-pyridin-3-ylsulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl)benzene-1,2-dicarboxamide
CID 57470350

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 68987052) is 2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is Nc1ccccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is NRDGSJBSNUAZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c19-15-9-5-4-8-13(15)18(24)20-17-14-10-23(11-16(14)21-22-17)27(25,26)12-6-2-1-3-7-12/h1-9H,10-11,19H2,(H2,20,21,22,24).
What are the key properties of 2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 383.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 68987052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).