N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride

C16H19ClN4O6S2 — CID 162464744

IUPACN-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride
SMILESC=CCON(C1CNCc2nc(CO)sc21)S(=O)(=O)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H18N4O6S2.ClH/c1-2-7-26-20(13-9-17-8-11-16(13)27-15(10-21)18-11)28(24,25)14-6-4-3-5-12(14)19(22)23;/h2-6,13,17,21H,1,7-10H2;1H
InChIKeyISTWPSOMOOAYIH-UHFFFAOYSA-N
MW462.94 g/mol
LogP1.92
Rot. Bonds8

About N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride

N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride (PubChem CID 162464744) has the molecular formula C16H19ClN4O6S2 and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride
PubChem CID162464744
Molecular FormulaC16H19ClN4O6S2
Molecular Weight462.94 g/mol
Exact Mass462.04
IUPAC NameN-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride
SMILESC=CCON(C1CNCc2nc(CO)sc21)S(=O)(=O)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H18N4O6S2.ClH/c1-2-7-26-20(13-9-17-8-11-16(13)27-15(10-21)18-11)28(24,25)14-6-4-3-5-12(14)19(22)23;/h2-6,13,17,21H,1,7-10H2;1H
InChIKeyISTWPSOMOOAYIH-UHFFFAOYSA-N
XLogP1.92
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide
CID 141382047
6-methoxy-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-4-carboxamide
CID 174837157
N-[6-(hydroxymethyl)-4-(2-nitroethyl)-2,3-dihydropyridin-3-yl]-2-nitro-N-phenylmethoxybenzenesulfonamide
CID 141382031
tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122668403
2-nitro-N-(7-oxo-6-prop-2-enyl-2,3,4,4a,5,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-3-yl)-N-phenylmethoxybenzenesulfonamide
CID 155072772
2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 16757129
3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63640780
[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
CID 174859724
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
2-[(2-nitrophenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 7933003
(E)-1-(2-nitrophenyl)-N-prop-2-enoxyethanimine
CID 176908659
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
CID 58798683

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride (CID 162464744) is N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride is C=CCON(C1CNCc2nc(CO)sc21)S(=O)(=O)c1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride?
The InChIKey is ISTWPSOMOOAYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S2.ClH/c1-2-7-26-20(13-9-17-8-11-16(13)27-15(10-21)18-11)28(24,25)14-6-4-3-5-12(14)19(22)23;/h2-6,13,17,21H,1,7-10H2;1H.
What are the key properties of N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride?
N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride has a molecular weight of 462.94 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-7-yl]-2-nitro-N-prop-2-enoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 162464744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).