N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H24N2O3S — CID 17486821

IUPACN-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NC)cc1
InChIInChI=1S/C20H24N2O3S/c1-3-6-15-9-11-18(12-10-15)26(24,25)22-14-17-8-5-4-7-16(17)13-19(22)20(23)21-2/h4-5,7-12,19H,3,6,13-14H2,1-2H3,(H,21,23)
InChIKeyBWICBCMARNVQFY-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.50
Rot. Bonds5

About N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 17486821) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID17486821
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NC)cc1
InChIInChI=1S/C20H24N2O3S/c1-3-6-15-9-11-18(12-10-15)26(24,25)22-14-17-8-5-4-7-16(17)13-19(22)20(23)21-2/h4-5,7-12,19H,3,6,13-14H2,1-2H3,(H,21,23)
InChIKeyBWICBCMARNVQFY-UHFFFAOYSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 26009087
(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30599334
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
(3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30397839
(3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30599319
methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate
CID 47080063
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
CID 10743710

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 17486821) is N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NC)cc1.
What is the InChIKey of N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BWICBCMARNVQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-3-6-15-9-11-18(12-10-15)26(24,25)22-14-17-8-5-4-7-16(17)13-19(22)20(23)21-2/h4-5,7-12,19H,3,6,13-14H2,1-2H3,(H,21,23).
What are the key properties of N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 17486821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).