hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride

C35H40Cl2N6O8S2 — CID 172957179

IUPAChydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride
SMILESC/C(=N\O)c1cccnc1.C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1cccnc1.CC(=O)c1cccnc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cl.NO
InChIInChI=1S/C14H14N2O3S.C7H7ClO2S.C7H8N2O.C7H7NO.ClH.H3NO/c1-11-5-7-14(8-6-11)20(17,18)19-16-12(2)13-4-3-9-15-10-13;1-6-2-4-7(5-3-6)11(8,9)10;1-6(9-10)7-3-2-4-8-5-7;1-6(9)7-3-2-4-8-5-7;;1-2/h3-10H,1-2H3;2-5H,1H3;2-5,10H,1H3;2-5H,1H3;1H;2H,1H2/b16-12+;;9-6+;;;
InChIKeySRAAMBPCENLHQZ-LKJAMGGSSA-N
MW807.78 g/mol
LogP6.76
Rot. Bonds7

About hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride

hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride (PubChem CID 172957179) has the molecular formula C35H40Cl2N6O8S2 and a molecular weight of 807.78 g/mol. Its IUPAC name is hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride.

Molecular Properties

Compound Namehydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride
PubChem CID172957179
Molecular FormulaC35H40Cl2N6O8S2
Molecular Weight807.78 g/mol
Exact Mass806.17
IUPAC Namehydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride
SMILESC/C(=N\O)c1cccnc1.C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1cccnc1.CC(=O)c1cccnc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cl.NO
InChIInChI=1S/C14H14N2O3S.C7H7ClO2S.C7H8N2O.C7H7NO.ClH.H3NO/c1-11-5-7-14(8-6-11)20(17,18)19-16-12(2)13-4-3-9-15-10-13;1-6-2-4-7(5-3-6)11(8,9)10;1-6(9-10)7-3-2-4-8-5-7;1-6(9)7-3-2-4-8-5-7;;1-2/h3-10H,1-2H3;2-5H,1H3;2-5,10H,1H3;2-5H,1H3;1H;2H,1H2/b16-12+;;9-6+;;;
InChIKeySRAAMBPCENLHQZ-LKJAMGGSSA-N
XLogP6.76
TPSA224.45 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.78
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride with MolForge

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Related Compounds

[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate
CID 72519095
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
CID 172955926
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
N-methoxy-1-pyridin-3-ylethanimine
CID 57395319
formonitrile;1-pyridin-3-ylethanone
CID 174750729
3-[(E)-1-chloro-2-(4-methylphenyl)sulfonylethenyl]pyridine
CID 141461205
4-methylbenzenesulfonic acid;N-(1-phenylethylidene)hydroxylamine
CID 87376058
(E)-1-pyridin-3-yl-N-[(E)-1-pyridin-3-ylethylideneamino]ethanimine
CID 5405316
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
N'-hydroxypyridine-3-carboximidamide;pyridine-3-carboxylate
CID 22353992

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride?
The IUPAC name of hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride (CID 172957179) is hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride.
What is the SMILES notation for hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride?
The canonical SMILES for hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride is C/C(=N\O)c1cccnc1.C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1cccnc1.CC(=O)c1cccnc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cl.NO.
What is the InChIKey of hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride?
The InChIKey is SRAAMBPCENLHQZ-LKJAMGGSSA-N. The full InChI is InChI=1S/C14H14N2O3S.C7H7ClO2S.C7H8N2O.C7H7NO.ClH.H3NO/c1-11-5-7-14(8-6-11)20(17,18)19-16-12(2)13-4-3-9-15-10-13;1-6-2-4-7(5-3-6)11(8,9)10;1-6(9-10)7-3-2-4-8-5-7;1-6(9)7-3-2-4-8-5-7;;1-2/h3-10H,1-2H3;2-5H,1H3;2-5,10H,1H3;2-5H,1H3;1H;2H,1H2/b16-12+;;9-6+;;;.
What are the key properties of hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride?
hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride has a molecular weight of 807.78 g/mol, XLogP of 6.76, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride is sourced from PubChem (CID 172957179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).