N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide

C26H33FN4O2S — CID 19764606

IUPACN-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
SMILESCN(CCCN1CCC(CN(C)S(=O)(=O)c2cccc3cnccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H33FN4O2S/c1-29(24-9-7-23(27)8-10-24)15-4-16-31-17-12-21(13-18-31)20-30(2)34(32,33)26-6-3-5-22-19-28-14-11-25(22)26/h3,5-11,14,19,21H,4,12-13,15-18,20H2,1-2H3
InChIKeyPSRSVWKSEJCAAH-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.23
Rot. Bonds9

About N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide

N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide (PubChem CID 19764606) has the molecular formula C26H33FN4O2S and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
PubChem CID19764606
Molecular FormulaC26H33FN4O2S
Molecular Weight484.64 g/mol
Exact Mass484.23
IUPAC NameN-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
SMILESCN(CCCN1CCC(CN(C)S(=O)(=O)c2cccc3cnccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H33FN4O2S/c1-29(24-9-7-23(27)8-10-24)15-4-16-31-17-12-21(13-18-31)20-30(2)34(32,33)26-6-3-5-22-19-28-14-11-25(22)26/h3,5-11,14,19,21H,4,12-13,15-18,20H2,1-2H3
InChIKeyPSRSVWKSEJCAAH-UHFFFAOYSA-N
XLogP4.23
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide?
The IUPAC name of N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide (CID 19764606) is N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide is CN(CCCN1CCC(CN(C)S(=O)(=O)c2cccc3cnccc23)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide?
The InChIKey is PSRSVWKSEJCAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2S/c1-29(24-9-7-23(27)8-10-24)15-4-16-31-17-12-21(13-18-31)20-30(2)34(32,33)26-6-3-5-22-19-28-14-11-25(22)26/h3,5-11,14,19,21H,4,12-13,15-18,20H2,1-2H3.
What are the key properties of N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide?
N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide has a molecular weight of 484.64 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide is sourced from PubChem (CID 19764606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).