(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide

C16H12ClN5O5S — CID 108853678

IUPAC(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12ClN5O5S/c17-14-6-3-12(22(24)25)7-15(14)21-16(23)10(8-18)9-20-11-1-4-13(5-2-11)28(19,26)27/h1-7,9,20H,(H,21,23)(H2,19,26,27)/b10-9-
InChIKeySBIDPZXYTSWMDK-KTKRTIGZSA-N
MW421.82 g/mol
LogP2.35
Rot. Bonds6

About (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide (PubChem CID 108853678) has the molecular formula C16H12ClN5O5S and a molecular weight of 421.82 g/mol. Its IUPAC name is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
PubChem CID108853678
Molecular FormulaC16H12ClN5O5S
Molecular Weight421.82 g/mol
Exact Mass421.02
IUPAC Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12ClN5O5S/c17-14-6-3-12(22(24)25)7-15(14)21-16(23)10(8-18)9-20-11-1-4-13(5-2-11)28(19,26)27/h1-7,9,20H,(H,21,23)(H2,19,26,27)/b10-9-
InChIKeySBIDPZXYTSWMDK-KTKRTIGZSA-N
XLogP2.35
TPSA168.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 52.35
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'}

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Related Compounds

(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108853923
N'-(2-chloro-5-nitrophenyl)-N-(4-sulfamoylphenyl)oxamide
CID 108508659
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-2-cyano-N-(2-nitrophenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108816492
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
3-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819507
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide (CID 108853678) is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide is N#C/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide?
The InChIKey is SBIDPZXYTSWMDK-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H12ClN5O5S/c17-14-6-3-12(22(24)25)7-15(14)21-16(23)10(8-18)9-20-11-1-4-13(5-2-11)28(19,26)27/h1-7,9,20H,(H,21,23)(H2,19,26,27)/b10-9-.
What are the key properties of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide?
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide has a molecular weight of 421.82 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide is sourced from PubChem (CID 108853678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).