N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

C30H36ClN3O3S — CID 121365644

IUPACN-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Cl)cc4)C(C)(C)C)ccc3C2)cc1
InChIInChI=1S/C30H36ClN3O3S/c1-22-5-13-28(14-6-22)38(36,37)34-17-15-24-19-25(9-10-26(24)21-34)29(35)32-16-18-33(30(2,3)4)20-23-7-11-27(31)12-8-23/h5-14,19H,15-18,20-21H2,1-4H3,(H,32,35)
InChIKeyTUEDGBXWMGGZLJ-UHFFFAOYSA-N
MW554.16 g/mol
LogP5.43
Rot. Bonds8

About N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 121365644) has the molecular formula C30H36ClN3O3S and a molecular weight of 554.16 g/mol. Its IUPAC name is N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID121365644
Molecular FormulaC30H36ClN3O3S
Molecular Weight554.16 g/mol
Exact Mass553.22
IUPAC NameN-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Cl)cc4)C(C)(C)C)ccc3C2)cc1
InChIInChI=1S/C30H36ClN3O3S/c1-22-5-13-28(14-6-22)38(36,37)34-17-15-24-19-25(9-10-26(24)21-34)29(35)32-16-18-33(30(2,3)4)20-23-7-11-27(31)12-8-23/h5-14,19H,15-18,20-21H2,1-4H3,(H,32,35)
InChIKeyTUEDGBXWMGGZLJ-UHFFFAOYSA-N
XLogP5.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.16
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 121365644) is N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Cl)cc4)C(C)(C)C)ccc3C2)cc1.
What is the InChIKey of N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is TUEDGBXWMGGZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O3S/c1-22-5-13-28(14-6-22)38(36,37)34-17-15-24-19-25(9-10-26(24)21-34)29(35)32-16-18-33(30(2,3)4)20-23-7-11-27(31)12-8-23/h5-14,19H,15-18,20-21H2,1-4H3,(H,32,35).
What are the key properties of N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 554.16 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl-[(4-chlorophenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 121365644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).