2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C19H31N5O4S3 — CID 51532124

IUPAC2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nn(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(=S)n2c1
InChIInChI=1S/C19H31N5O4S3/c1-5-22(6-2)31(27,28)17-7-8-18-20-24(19(29)23(18)12-17)14-21(11-15(3)4)16-9-10-30(25,26)13-16/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyDGBJCPZOLJAXMZ-INIZCTEOSA-N
MW489.69 g/mol
LogP2.00
Rot. Bonds9

About 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 51532124) has the molecular formula C19H31N5O4S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound Name2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID51532124
Molecular FormulaC19H31N5O4S3
Molecular Weight489.69 g/mol
Exact Mass489.15
IUPAC Name2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nn(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(=S)n2c1
InChIInChI=1S/C19H31N5O4S3/c1-5-22(6-2)31(27,28)17-7-8-18-20-24(19(29)23(18)12-17)14-21(11-15(3)4)16-9-10-30(25,26)13-16/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyDGBJCPZOLJAXMZ-INIZCTEOSA-N
XLogP2.00
TPSA96.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 51532124) is 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nn(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(=S)n2c1.
What is the InChIKey of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is DGBJCPZOLJAXMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31N5O4S3/c1-5-22(6-2)31(27,28)17-7-8-18-20-24(19(29)23(18)12-17)14-21(11-15(3)4)16-9-10-30(25,26)13-16/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 489.69 g/mol, XLogP of 2.00, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 51532124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).