3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

C16H11ClN4O6S — CID 108819507

IUPAC3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C16H11ClN4O6S/c17-14-5-4-12(21(23)24)7-15(14)19-9-10(8-18)16(22)20-11-2-1-3-13(6-11)28(25,26)27/h1-7,9,19H,(H,20,22)(H,25,26,27)/b10-9-
InChIKeyDVNPXZCYISHJIV-KTKRTIGZSA-N
MW422.81 g/mol
LogP2.95
Rot. Bonds6

About 3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819507) has the molecular formula C16H11ClN4O6S and a molecular weight of 422.81 g/mol. Its IUPAC name is 3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819507
Molecular FormulaC16H11ClN4O6S
Molecular Weight422.81 g/mol
Exact Mass422.01
IUPAC Name3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C16H11ClN4O6S/c17-14-5-4-12(21(23)24)7-15(14)19-9-10(8-18)16(22)20-11-2-1-3-13(6-11)28(25,26)27/h1-7,9,19H,(H,20,22)(H,25,26,27)/b10-9-
InChIKeyDVNPXZCYISHJIV-KTKRTIGZSA-N
XLogP2.95
TPSA162.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid 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

3-[[(Z)-3-(2-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819428
3-[[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825380
3-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819511
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
CID 108853678
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819478
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825007

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (CID 108819507) is 3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is N#C/C(=C/Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is DVNPXZCYISHJIV-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H11ClN4O6S/c17-14-5-4-12(21(23)24)7-15(14)19-9-10(8-18)16(22)20-11-2-1-3-13(6-11)28(25,26)27/h1-7,9,19H,(H,20,22)(H,25,26,27)/b10-9-.
What are the key properties of 3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 422.81 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).