[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate

C20H22Cl2N4O4S — CID 19294087

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2N4O4S/c1-12-13(6-5-7-17(12)23)19(24)25-30-20(27)14-10-18(16(22)11-15(14)21)31(28,29)26-8-3-2-4-9-26/h5-7,10-11H,2-4,8-9,23H2,1H3,(H2,24,25)
InChIKeyWXQFUCXNZZWHOU-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.54
Rot. Bonds5

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 19294087) has the molecular formula C20H22Cl2N4O4S and a molecular weight of 485.39 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID19294087
Molecular FormulaC20H22Cl2N4O4S
Molecular Weight485.39 g/mol
Exact Mass484.07
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2N4O4S/c1-12-13(6-5-7-17(12)23)19(24)25-30-20(27)14-10-18(16(22)11-15(14)21)31(28,29)26-8-3-2-4-9-26/h5-7,10-11H,2-4,8-9,23H2,1H3,(H2,24,25)
InChIKeyWXQFUCXNZZWHOU-UHFFFAOYSA-N
XLogP3.54
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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'}

Analyze [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
CID 19292280
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
CID 19291953
5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
CID 20506094
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
CID 19294119
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate
CID 19294123
2-(4-chloro-2-methyl-5-piperidin-1-ylsulfonylphenoxy)acetamide
CID 976547
propan-2-yl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 43004454
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 19293902
5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
CID 20506104
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 40950079
2,4-dichloro-N-[(1-methylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19330894
2-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 119943663

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate (CID 19294087) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is WXQFUCXNZZWHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O4S/c1-12-13(6-5-7-17(12)23)19(24)25-30-20(27)14-10-18(16(22)11-15(14)21)31(28,29)26-8-3-2-4-9-26/h5-7,10-11H,2-4,8-9,23H2,1H3,(H2,24,25).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 485.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 19294087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).