N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H20N2O3S — CID 4082054

IUPACN-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCc1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-24(22,23)20-13-16-10-6-5-9-15(16)11-17(20)18(21)19-12-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,19,21)
InChIKeyKAQCIVQCSLEVPP-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.69
Rot. Bonds4

About N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4082054) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4082054
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCc1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-24(22,23)20-13-16-10-6-5-9-15(16)11-17(20)18(21)19-12-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,19,21)
InChIKeyKAQCIVQCSLEVPP-UHFFFAOYSA-N
XLogP1.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75462251
(3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99805158
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 49354965
(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075507
N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091394
(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
(3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41308287
(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92715872

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4082054) is N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KAQCIVQCSLEVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-24(22,23)20-13-16-10-6-5-9-15(16)11-17(20)18(21)19-12-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3,(H,19,21).
What are the key properties of N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4082054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).