(3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H24N4O3S — CID 70781390

IUPAC(3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCn1cc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C)cn1
InChIInChI=1S/C18H24N4O3S/c1-18(2,3)20-17(23)16-9-13-7-5-6-8-14(13)11-22(16)26(24,25)15-10-19-21(4)12-15/h5-8,10,12,16H,9,11H2,1-4H3,(H,20,23)/t16-/m0/s1
InChIKeyIBKYAFPLCQNVND-INIZCTEOSA-N
MW376.48 g/mol
LogP1.45
Rot. Bonds3

About (3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 70781390) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID70781390
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCn1cc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C)cn1
InChIInChI=1S/C18H24N4O3S/c1-18(2,3)20-17(23)16-9-13-7-5-6-8-14(13)11-22(16)26(24,25)15-10-19-21(4)12-15/h5-8,10,12,16H,9,11H2,1-4H3,(H,20,23)/t16-/m0/s1
InChIKeyIBKYAFPLCQNVND-INIZCTEOSA-N
XLogP1.45
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[(1-Methylpyrazol-4-yl)sulfonylamino]methyl]phenyl]-3-phenylpropanamide
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4-[2-Oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
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1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-1H-pyrazole-4-sulfonamide
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3-[(piperidin-4-ylamino)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
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1-[(1-Ethyl-1H-pyrazol-4-YL)sulfonyl]-7-phenyl-8-[(pyridin-4-YL)methyl]-1,4,8-triazacycloundecan-5-one
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N-(2,3-dimethylphenyl)-2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl}acetamide
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(3S)-2-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
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1-methyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrazole-4-sulfonamide
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2-[4-(4-Fluorophenyl)pyrazol-1-yl]-2-(4-sulfamoylphenyl)acetamide
CID 67645768
N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide
CID 154628651
(3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
CID 154927774

Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 70781390) is (3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cn1cc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C)cn1.
What is the InChIKey of (3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IBKYAFPLCQNVND-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-18(2,3)20-17(23)16-9-13-7-5-6-8-14(13)11-22(16)26(24,25)15-10-19-21(4)12-15/h5-8,10,12,16H,9,11H2,1-4H3,(H,20,23)/t16-/m0/s1.
What are the key properties of (3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-tert-butyl-2-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 70781390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).