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

C29H34ClN3O3S — CID 121365654

IUPACN-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]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)ccc3C2)cc1
InChIInChI=1S/C29H34ClN3O3S/c1-21(2)32(19-23-6-10-27(30)11-7-23)17-15-31-29(34)25-8-9-26-20-33(16-14-24(26)18-25)37(35,36)28-12-4-22(3)5-13-28/h4-13,18,21H,14-17,19-20H2,1-3H3,(H,31,34)
InChIKeyWOOJNWRKEYERQH-UHFFFAOYSA-N
MW540.13 g/mol
LogP5.04
Rot. Bonds9

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

N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 121365654) has the molecular formula C29H34ClN3O3S and a molecular weight of 540.13 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID121365654
Molecular FormulaC29H34ClN3O3S
Molecular Weight540.13 g/mol
Exact Mass539.20
IUPAC NameN-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]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)ccc3C2)cc1
InChIInChI=1S/C29H34ClN3O3S/c1-21(2)32(19-23-6-10-27(30)11-7-23)17-15-31-29(34)25-8-9-26-20-33(16-14-24(26)18-25)37(35,36)28-12-4-22(3)5-13-28/h4-13,18,21H,14-17,19-20H2,1-3H3,(H,31,34)
InChIKeyWOOJNWRKEYERQH-UHFFFAOYSA-N
XLogP5.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.13
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 121365654) is N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]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)ccc3C2)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is WOOJNWRKEYERQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3S/c1-21(2)32(19-23-6-10-27(30)11-7-23)17-15-31-29(34)25-8-9-26-20-33(16-14-24(26)18-25)37(35,36)28-12-4-22(3)5-13-28/h4-13,18,21H,14-17,19-20H2,1-3H3,(H,31,34).
What are the key properties of N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 540.13 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 121365654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).