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

C21H32IN3O3S — CID 70051391

IUPAC(3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
SMILESCC1CCN(C(=O)C(CCCI)NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)CC1
InChIInChI=1S/C21H32IN3O3S/c1-15-8-11-25(12-9-15)21(26)18(6-4-10-22)24-29(27,28)19-7-3-5-17-13-16(2)14-23-20(17)19/h3,5,7,15-16,18,23-24H,4,6,8-14H2,1-2H3/t16-,18?/m0/s1
InChIKeyPYNZCINMIAYCGL-ATNAJCNCSA-N
MW533.48 g/mol
LogP3.41
Rot. Bonds7

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

(3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide (PubChem CID 70051391) has the molecular formula C21H32IN3O3S and a molecular weight of 533.48 g/mol. Its IUPAC name is (3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
PubChem CID70051391
Molecular FormulaC21H32IN3O3S
Molecular Weight533.48 g/mol
Exact Mass533.12
IUPAC Name(3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
SMILESCC1CCN(C(=O)C(CCCI)NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)CC1
InChIInChI=1S/C21H32IN3O3S/c1-15-8-11-25(12-9-15)21(26)18(6-4-10-22)24-29(27,28)19-7-3-5-17-13-16(2)14-23-20(17)19/h3,5,7,15-16,18,23-24H,4,6,8-14H2,1-2H3/t16-,18?/m0/s1
InChIKeyPYNZCINMIAYCGL-ATNAJCNCSA-N
XLogP3.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
The IUPAC name of (3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide (CID 70051391) is (3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide.
What is the SMILES notation for (3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
The canonical SMILES for (3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide is CC1CCN(C(=O)C(CCCI)NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)CC1.
What is the InChIKey of (3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
The InChIKey is PYNZCINMIAYCGL-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H32IN3O3S/c1-15-8-11-25(12-9-15)21(26)18(6-4-10-22)24-29(27,28)19-7-3-5-17-13-16(2)14-23-20(17)19/h3,5,7,15-16,18,23-24H,4,6,8-14H2,1-2H3/t16-,18?/m0/s1.
What are the key properties of (3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?
(3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide has a molecular weight of 533.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide is sourced from PubChem (CID 70051391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).