[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate

C19H17Cl4N3O4S — CID 19292280

IUPAC[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
SMILESN/C(=N\OC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl4N3O4S/c20-11-4-5-12(14(21)8-11)18(24)25-30-19(27)13-9-17(16(23)10-15(13)22)31(28,29)26-6-2-1-3-7-26/h4-5,8-10H,1-3,6-7H2,(H2,24,25)
InChIKeyUGYDLEZGFBKWRL-UHFFFAOYSA-N
MW525.24 g/mol
LogP4.95
Rot. Bonds5

About [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 19292280) has the molecular formula C19H17Cl4N3O4S and a molecular weight of 525.24 g/mol. Its IUPAC name is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID19292280
Molecular FormulaC19H17Cl4N3O4S
Molecular Weight525.24 g/mol
Exact Mass522.97
IUPAC Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
SMILESN/C(=N\OC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl4N3O4S/c20-11-4-5-12(14(21)8-11)18(24)25-30-19(27)13-9-17(16(23)10-15(13)22)31(28,29)26-6-2-1-3-7-26/h4-5,8-10H,1-3,6-7H2,(H2,24,25)
InChIKeyUGYDLEZGFBKWRL-UHFFFAOYSA-N
XLogP4.95
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.24
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
CID 19291953
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
CID 19294087
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 19293833
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 4309442
5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
CID 20506104
5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
CID 20506094
(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16548658
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-diethoxybenzoate
CID 19292090
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
2-hydroxyethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 24518137

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate (CID 19292280) is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate is N/C(=N\OC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is UGYDLEZGFBKWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl4N3O4S/c20-11-4-5-12(14(21)8-11)18(24)25-30-19(27)13-9-17(16(23)10-15(13)22)31(28,29)26-6-2-1-3-7-26/h4-5,8-10H,1-3,6-7H2,(H2,24,25).
What are the key properties of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 525.24 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 19292280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).