4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide

C27H29N3O3S — CID 2211281

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H29N3O3S/c31-27(28-25-11-13-26(14-12-25)34(32,33)30-16-3-4-17-30)23-9-7-21(8-10-23)19-29-18-15-22-5-1-2-6-24(22)20-29/h1-2,5-14H,3-4,15-20H2,(H,28,31)
InChIKeyIDQGIAKHENYTHX-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.28
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide (PubChem CID 2211281) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
PubChem CID2211281
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H29N3O3S/c31-27(28-25-11-13-26(14-12-25)34(32,33)30-16-3-4-17-30)23-9-7-21(8-10-23)19-29-18-15-22-5-1-2-6-24(22)20-29/h1-2,5-14H,3-4,15-20H2,(H,28,31)
InChIKeyIDQGIAKHENYTHX-UHFFFAOYSA-N
XLogP4.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide (CID 2211281) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is IDQGIAKHENYTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c31-27(28-25-11-13-26(14-12-25)34(32,33)30-16-3-4-17-30)23-9-7-21(8-10-23)19-29-18-15-22-5-1-2-6-24(22)20-29/h1-2,5-14H,3-4,15-20H2,(H,28,31).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 475.61 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 2211281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).