acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate

C37H41Cl2N5O12S2 — CID 160687902

IUPACacetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate
SMILESCC(=O)O.[H]/N=C(\N)N(N=C(CC)Oc1cc(C)cc(OS(=O)(=O)c2cc(Cl)ccc2OC)c1)N=C(CC)Oc1cc(C)cc(OS(=O)(=O)c2cc(Cl)ccc2OC)c1
InChIInChI=1S/C35H37Cl2N5O10S2.C2H4O2/c1-7-33(49-25-13-21(3)15-27(19-25)51-53(43,44)31-17-23(36)9-11-29(31)47-5)40-42(35(38)39)41-34(8-2)50-26-14-22(4)16-28(20-26)52-54(45,46)32-18-24(37)10-12-30(32)48-6;1-2(3)4/h9-20H,7-8H2,1-6H3,(H3,38,39);1H3,(H,3,4)
InChIKeyROZYHGLKHNBLOT-UHFFFAOYSA-N
MW882.80 g/mol
LogP7.35
Rot. Bonds14

About acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate

acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate (PubChem CID 160687902) has the molecular formula C37H41Cl2N5O12S2 and a molecular weight of 882.80 g/mol. Its IUPAC name is acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate.

Molecular Properties

Compound Nameacetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate
PubChem CID160687902
Molecular FormulaC37H41Cl2N5O12S2
Molecular Weight882.80 g/mol
Exact Mass881.16
IUPAC Nameacetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate
SMILESCC(=O)O.[H]/N=C(\N)N(N=C(CC)Oc1cc(C)cc(OS(=O)(=O)c2cc(Cl)ccc2OC)c1)N=C(CC)Oc1cc(C)cc(OS(=O)(=O)c2cc(Cl)ccc2OC)c1
InChIInChI=1S/C35H37Cl2N5O10S2.C2H4O2/c1-7-33(49-25-13-21(3)15-27(19-25)51-53(43,44)31-17-23(36)9-11-29(31)47-5)40-42(35(38)39)41-34(8-2)50-26-14-22(4)16-28(20-26)52-54(45,46)32-18-24(37)10-12-30(32)48-6;1-2(3)4/h9-20H,7-8H2,1-6H3,(H3,38,39);1H3,(H,3,4)
InChIKeyROZYHGLKHNBLOT-UHFFFAOYSA-N
XLogP7.35
TPSA238.79 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.80
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate with MolForge

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Related Compounds

acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-[N'-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]carbamimidoyl]propanehydrazonate
CID 161061327
[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 22722441
[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 87874224
acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate
CID 87874059
(4-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
methyl 5-chloro-2-methoxybenzenesulfonate
CID 89056294
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
5-chloro-N-hydroxy-2-methoxybenzenesulfonamide
CID 82083952

Frequently Asked Questions

What is the IUPAC name of acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate?
The IUPAC name of acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate (CID 160687902) is acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate.
What is the SMILES notation for acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate?
The canonical SMILES for acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate is CC(=O)O.[H]/N=C(\N)N(N=C(CC)Oc1cc(C)cc(OS(=O)(=O)c2cc(Cl)ccc2OC)c1)N=C(CC)Oc1cc(C)cc(OS(=O)(=O)c2cc(Cl)ccc2OC)c1.
What is the InChIKey of acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate?
The InChIKey is ROZYHGLKHNBLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N5O10S2.C2H4O2/c1-7-33(49-25-13-21(3)15-27(19-25)51-53(43,44)31-17-23(36)9-11-29(31)47-5)40-42(35(38)39)41-34(8-2)50-26-14-22(4)16-28(20-26)52-54(45,46)32-18-24(37)10-12-30(32)48-6;1-2(3)4/h9-20H,7-8H2,1-6H3,(H3,38,39);1H3,(H,3,4).
What are the key properties of acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate?
acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate has a molecular weight of 882.80 g/mol, XLogP of 7.35, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate is sourced from PubChem (CID 160687902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).