ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate

C20H27Cl3N6O8S2 — CID 160881864

IUPACethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1cnc(Cl)c(Cl)c1.CCOC(=O)CN(C)S(=O)(=O)c1cnc(NN)c(Cl)c1
InChIInChI=1S/C10H12Cl2N2O4S.C10H15ClN4O4S/c1-3-18-9(15)6-14(2)19(16,17)7-4-8(11)10(12)13-5-7;1-3-19-9(16)6-15(2)20(17,18)7-4-8(11)10(14-12)13-5-7/h4-5H,3,6H2,1-2H3;4-5H,3,6,12H2,1-2H3,(H,13,14)
InChIKeySNDHAPIAGXSQHA-UHFFFAOYSA-N
MW649.96 g/mol
LogP1.78
Rot. Bonds11

About ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate

ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate (PubChem CID 160881864) has the molecular formula C20H27Cl3N6O8S2 and a molecular weight of 649.96 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate
PubChem CID160881864
Molecular FormulaC20H27Cl3N6O8S2
Molecular Weight649.96 g/mol
Exact Mass648.04
IUPAC Nameethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1cnc(Cl)c(Cl)c1.CCOC(=O)CN(C)S(=O)(=O)c1cnc(NN)c(Cl)c1
InChIInChI=1S/C10H12Cl2N2O4S.C10H15ClN4O4S/c1-3-18-9(15)6-14(2)19(16,17)7-4-8(11)10(12)13-5-7;1-3-19-9(16)6-15(2)20(17,18)7-4-8(11)10(14-12)13-5-7/h4-5H,3,6H2,1-2H3;4-5H,3,6,12H2,1-2H3,(H,13,14)
InChIKeySNDHAPIAGXSQHA-UHFFFAOYSA-N
XLogP1.78
TPSA191.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.96
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]-N,N-diethylacetamide
CID 64608778
5-chloro-N-[2-(dimethylamino)ethyl]-6-hydrazinyl-N-methylpyridine-3-sulfonamide
CID 64608007
5-chloro-6-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-3-sulfonamide
CID 64608776
5-chloro-6-hydrazinyl-N-methyl-N-[(2-methylcyclopropyl)methyl]pyridine-3-sulfonamide
CID 64608963
5-chloro-6-hydrazinyl-N-methyl-N-(4-methylpentan-2-yl)pyridine-3-sulfonamide
CID 64606467
5-chloro-N-(2-cyanopropyl)-6-hydrazinyl-N-methylpyridine-3-sulfonamide
CID 64608758
N-butyl-5,6-dichloro-N-methylpyridine-3-sulfonamide
CID 64625358
5-chloro-N,N-bis(cyanomethyl)-6-hydrazinylpyridine-3-sulfonamide
CID 64607392
ethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate
CID 54969412
5-chloro-6-hydrazinyl-N-methyl-N-pyridin-4-ylpyridine-3-sulfonamide
CID 106936239
2-[(5,6-dichloro-3-pyridinyl)sulfonyl-ethylamino]-N-methylacetamide
CID 64608953
5-chloro-6-hydrazinyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 107480756

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate (CID 160881864) is ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)c1cnc(Cl)c(Cl)c1.CCOC(=O)CN(C)S(=O)(=O)c1cnc(NN)c(Cl)c1.
What is the InChIKey of ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate?
The InChIKey is SNDHAPIAGXSQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O4S.C10H15ClN4O4S/c1-3-18-9(15)6-14(2)19(16,17)7-4-8(11)10(12)13-5-7;1-3-19-9(16)6-15(2)20(17,18)7-4-8(11)10(14-12)13-5-7/h4-5H,3,6H2,1-2H3;4-5H,3,6,12H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate?
ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate has a molecular weight of 649.96 g/mol, XLogP of 1.78, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-6-hydrazinyl-3-pyridinyl)sulfonyl-methylamino]acetate;ethyl 2-[(5,6-dichloro-3-pyridinyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 160881864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).