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

C21H26N2O3S — CID 3145128

IUPACN-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15-9-11-18(12-10-15)27(25,26)23-14-17-8-6-5-7-16(17)13-19(23)20(24)22-21(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,22,24)
InChIKeyDYAMUJMCNQLCPJ-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.03
Rot. Bonds3

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

N-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3145128) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID3145128
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15-9-11-18(12-10-15)27(25,26)23-14-17-8-6-5-7-16(17)13-19(23)20(24)22-21(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,22,24)
InChIKeyDYAMUJMCNQLCPJ-UHFFFAOYSA-N
XLogP3.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3145128) is N-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DYAMUJMCNQLCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-9-11-18(12-10-15)27(25,26)23-14-17-8-6-5-7-16(17)13-19(23)20(24)22-21(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,22,24).
What are the key properties of N-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3145128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).