N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide

C16H20N4O3S — CID 56793124

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESCC(C)(C)c1cc(NS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)n[nH]1
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)13-9-14(19-18-13)20-24(22,23)11-5-4-10-6-7-17-15(21)12(10)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,21)(H2,18,19,20)
InChIKeyIWSOPMGRSGRTMF-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.79
Rot. Bonds3

About N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide

N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide (PubChem CID 56793124) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
PubChem CID56793124
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESCC(C)(C)c1cc(NS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)n[nH]1
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)13-9-14(19-18-13)20-24(22,23)11-5-4-10-6-7-17-15(21)12(10)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,21)(H2,18,19,20)
InChIKeyIWSOPMGRSGRTMF-UHFFFAOYSA-N
XLogP1.79
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide (CID 56793124) is N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide is CC(C)(C)c1cc(NS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)n[nH]1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The InChIKey is IWSOPMGRSGRTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-16(2,3)13-9-14(19-18-13)20-24(22,23)11-5-4-10-6-7-17-15(21)12(10)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,21)(H2,18,19,20).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide has a molecular weight of 348.43 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 56793124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).