(1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide

C16H14ClN5O3S — CID 172978245

IUPAC(1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OC)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClN5O3S/c1-25-12-6-11(21-22-15(9-18)16(19)20)7-14(8-12)26(23,24)13-4-2-10(17)3-5-13/h2-8,21H,1H3,(H3,19,20)/b22-15+
InChIKeyNMCFPHCGIPWCRQ-PXLXIMEGSA-N
MW391.84 g/mol
LogP2.41
Rot. Bonds6

About (1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172978245) has the molecular formula C16H14ClN5O3S and a molecular weight of 391.84 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide
PubChem CID172978245
Molecular FormulaC16H14ClN5O3S
Molecular Weight391.84 g/mol
Exact Mass391.05
IUPAC Name(1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OC)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClN5O3S/c1-25-12-6-11(21-22-15(9-18)16(19)20)7-14(8-12)26(23,24)13-4-2-10(17)3-5-13/h2-8,21H,1H3,(H3,19,20)/b22-15+
InChIKeyNMCFPHCGIPWCRQ-PXLXIMEGSA-N
XLogP2.41
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978388
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)sulfamoyl]anilino]ethanimidoyl cyanide
CID 172978050
(1Z)-2-amino-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172977921
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172977042
(1Z)-2-amino-N-(3-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256
(1Z)-2-amino-2-imino-N-(3-propan-2-ylsulfonylanilino)ethanimidoyl cyanide
CID 172979078
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide (CID 172978245) is (1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(OC)cc(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is NMCFPHCGIPWCRQ-PXLXIMEGSA-N. The full InChI is InChI=1S/C16H14ClN5O3S/c1-25-12-6-11(21-22-15(9-18)16(19)20)7-14(8-12)26(23,24)13-4-2-10(17)3-5-13/h2-8,21H,1H3,(H3,19,20)/b22-15+.
What are the key properties of (1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 391.84 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).