N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C16H17N3O3S — CID 97265661

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C16H17N3O3S/c20-16(17-11-7-8-23(21,22)9-11)15-13-6-5-10-3-1-2-4-12(10)14(13)18-19-15/h1-4,11H,5-9H2,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKeyYGRHGPDZESCHAB-LLVKDONJSA-N
MW331.40 g/mol
LogP1.09
Rot. Bonds2

About N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 97265661) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID97265661
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C16H17N3O3S/c20-16(17-11-7-8-23(21,22)9-11)15-13-6-5-10-3-1-2-4-12(10)14(13)18-19-15/h1-4,11H,5-9H2,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKeyYGRHGPDZESCHAB-LLVKDONJSA-N
XLogP1.09
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51128424
N-cyclopropyl-15,16-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,10,12,14(17)-heptaene-11-carboxamide
CID 10214961
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 52517068
N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 122246984
N-(2-morpholin-4-ylethyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20953986
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692318
N-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 30789067
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797791

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 97265661) is N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is O=C(N[C@@H]1CCS(=O)(=O)C1)c1[nH]nc2c1CCc1ccccc1-2.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is YGRHGPDZESCHAB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-16(17-11-7-8-23(21,22)9-11)15-13-6-5-10-3-1-2-4-12(10)14(13)18-19-15/h1-4,11H,5-9H2,(H,17,20)(H,18,19)/t11-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 97265661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).