(1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide

C16H17N7O5S2 — CID 172978978

IUPAC(1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(S(=O)(=O)Nc2cccc(NS(C)(=O)=O)c2)ccc1O
InChIInChI=1S/C16H17N7O5S2/c1-29(25,26)22-10-3-2-4-11(7-10)23-30(27,28)12-5-6-15(24)13(8-12)20-21-14(9-17)16(18)19/h2-8,20,22-24H,1H3,(H3,18,19)/b21-14+
InChIKeyACLIOENSCMFNCZ-KGENOOAVSA-N
MW451.49 g/mol
LogP0.79
Rot. Bonds8

About (1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172978978) has the molecular formula C16H17N7O5S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide
PubChem CID172978978
Molecular FormulaC16H17N7O5S2
Molecular Weight451.49 g/mol
Exact Mass451.07
IUPAC Name(1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(S(=O)(=O)Nc2cccc(NS(C)(=O)=O)c2)ccc1O
InChIInChI=1S/C16H17N7O5S2/c1-29(25,26)22-10-3-2-4-11(7-10)23-30(27,28)12-5-6-15(24)13(8-12)20-21-14(9-17)16(18)19/h2-8,20,22-24H,1H3,(H3,18,19)/b21-14+
InChIKeyACLIOENSCMFNCZ-KGENOOAVSA-N
XLogP0.79
TPSA210.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-2-imino-N-[3-[(4-methoxyphenyl)sulfamoyl]anilino]ethanimidoyl cyanide
CID 172978050
(1Z)-2-amino-2-imino-N-(3-propan-2-ylsulfonylanilino)ethanimidoyl cyanide
CID 172979078
2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]benzamide
CID 130406205
(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978388
(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide
CID 172932086
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]methanesulfonamide
CID 169337738
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide (CID 172978978) is (1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(S(=O)(=O)Nc2cccc(NS(C)(=O)=O)c2)ccc1O.
What is the InChIKey of (1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is ACLIOENSCMFNCZ-KGENOOAVSA-N. The full InChI is InChI=1S/C16H17N7O5S2/c1-29(25,26)22-10-3-2-4-11(7-10)23-30(27,28)12-5-6-15(24)13(8-12)20-21-14(9-17)16(18)19/h2-8,20,22-24H,1H3,(H3,18,19)/b21-14+.
What are the key properties of (1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 451.49 g/mol, XLogP of 0.79, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).