[(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate

C14H9Cl3N2O4S — CID 177381718

IUPAC[(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc(Cl)c2)c(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3N2O4S/c15-9-3-1-2-8(4-9)7-19-23-14(20)10-5-13(24(18,21)22)12(17)6-11(10)16/h1-7H,(H2,18,21,22)/b19-7+
InChIKeyKTTISXIPINXGRG-FBCYGCLPSA-N
MW407.66 g/mol
LogP3.49
Rot. Bonds4

About [(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate

[(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate (PubChem CID 177381718) has the molecular formula C14H9Cl3N2O4S and a molecular weight of 407.66 g/mol. Its IUPAC name is [(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate
PubChem CID177381718
Molecular FormulaC14H9Cl3N2O4S
Molecular Weight407.66 g/mol
Exact Mass405.93
IUPAC Name[(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc(Cl)c2)c(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3N2O4S/c15-9-3-1-2-8(4-9)7-19-23-14(20)10-5-13(24(18,21)22)12(17)6-11(10)16/h1-7H,(H2,18,21,22)/b19-7+
InChIKeyKTTISXIPINXGRG-FBCYGCLPSA-N
XLogP3.49
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.66
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate
CID 42558521
benzhydryl 2,4-dichloro-5-sulfamoylbenzoate
CID 30342257
[(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate
CID 8762036
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
CID 19292280
3-(3-chloro-4-sulfamoylphenyl)prop-2-enamide
CID 169482354
(benzylideneamino) 2,5-dichloropyridine-3-carboxylate
CID 2800464
(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid
CID 11042891
bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine
CID 50942703
[(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate
CID 131848798
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate
CID 35963918
(E)-3-(3-chlorophenyl)-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9140915
2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid
CID 87701295

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate?
The IUPAC name of [(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate (CID 177381718) is [(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate.
What is the SMILES notation for [(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate?
The canonical SMILES for [(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc(Cl)c2)c(Cl)cc1Cl.
What is the InChIKey of [(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate?
The InChIKey is KTTISXIPINXGRG-FBCYGCLPSA-N. The full InChI is InChI=1S/C14H9Cl3N2O4S/c15-9-3-1-2-8(4-9)7-19-23-14(20)10-5-13(24(18,21)22)12(17)6-11(10)16/h1-7H,(H2,18,21,22)/b19-7+.
What are the key properties of [(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate?
[(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate has a molecular weight of 407.66 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-chlorophenyl)methylideneamino] 2,4-dichloro-5-sulfamoylbenzoate is sourced from PubChem (CID 177381718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).