N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C16H19N3O2S — CID 53499305

IUPACN-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCN(Cc1ccncc1)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H19N3O2S/c1-18(12-14-6-9-17-10-7-14)22(20,21)19-11-8-15-4-2-3-5-16(15)13-19/h2-7,9-10H,8,11-13H2,1H3
InChIKeyDARKVUDVOJAUCH-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.82
Rot. Bonds4

About N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 53499305) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID53499305
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCN(Cc1ccncc1)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H19N3O2S/c1-18(12-14-6-9-17-10-7-14)22(20,21)19-11-8-15-4-2-3-5-16(15)13-19/h2-7,9-10H,8,11-13H2,1H3
InChIKeyDARKVUDVOJAUCH-UHFFFAOYSA-N
XLogP1.82
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 53499305) is N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CN(Cc1ccncc1)S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is DARKVUDVOJAUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-18(12-14-6-9-17-10-7-14)22(20,21)19-11-8-15-4-2-3-5-16(15)13-19/h2-7,9-10H,8,11-13H2,1H3.
What are the key properties of N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 317.41 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 53499305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).