N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide

C21H33N3O4S — CID 19012990

IUPACN-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
SMILESCC1CCN(C(=O)C(CCCO)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1
InChIInChI=1S/C21H33N3O4S/c1-15-8-10-24(11-9-15)21(26)18(6-4-12-25)23-29(27,28)19-7-3-5-17-13-16(2)14-22-20(17)19/h3,5,7,15-16,18,22-23,25H,4,6,8-14H2,1-2H3
InChIKeyDOOWCZRESJRAJL-UHFFFAOYSA-N
MW423.58 g/mol
LogP1.97
Rot. Bonds7

About N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide

N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide (PubChem CID 19012990) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
PubChem CID19012990
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
SMILESCC1CCN(C(=O)C(CCCO)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1
InChIInChI=1S/C21H33N3O4S/c1-15-8-10-24(11-9-15)21(26)18(6-4-12-25)23-29(27,28)19-7-3-5-17-13-16(2)14-22-20(17)19/h3,5,7,15-16,18,22-23,25H,4,6,8-14H2,1-2H3
InChIKeyDOOWCZRESJRAJL-UHFFFAOYSA-N
XLogP1.97
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
The IUPAC name of N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide (CID 19012990) is N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide.
What is the SMILES notation for N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
The canonical SMILES for N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide is CC1CCN(C(=O)C(CCCO)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1.
What is the InChIKey of N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
The InChIKey is DOOWCZRESJRAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-15-8-10-24(11-9-15)21(26)18(6-4-12-25)23-29(27,28)19-7-3-5-17-13-16(2)14-22-20(17)19/h3,5,7,15-16,18,22-23,25H,4,6,8-14H2,1-2H3.
What are the key properties of N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide has a molecular weight of 423.58 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide is sourced from PubChem (CID 19012990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).