[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid

C28H20Cl2F3N5O6S — CID 155268372

IUPAC[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(N/N=C(/C#N)C(=O)NC(=O)O)cc4Cl)ccc32)cc1
InChIInChI=1S/C28H20Cl2F3N5O6S/c1-14-3-6-18(7-4-14)45(42,43)38-13-20(15(2)28(31,32)33)19-11-17(5-8-24(19)38)44-25-21(29)9-16(10-22(25)30)36-37-23(12-34)26(39)35-27(40)41/h3-11,13,15,36H,1-2H3,(H,35,39)(H,40,41)/b37-23-
InChIKeyWFASAXNOJVNJCG-RHKOWXKBSA-N
MW682.46 g/mol
LogP7.04
Rot. Bonds8

About [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid

[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid (PubChem CID 155268372) has the molecular formula C28H20Cl2F3N5O6S and a molecular weight of 682.46 g/mol. Its IUPAC name is [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid.

Molecular Properties

Compound Name[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
PubChem CID155268372
Molecular FormulaC28H20Cl2F3N5O6S
Molecular Weight682.46 g/mol
Exact Mass681.05
IUPAC Name[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(N/N=C(/C#N)C(=O)NC(=O)O)cc4Cl)ccc32)cc1
InChIInChI=1S/C28H20Cl2F3N5O6S/c1-14-3-6-18(7-4-14)45(42,43)38-13-20(15(2)28(31,32)33)19-11-17(5-8-24(19)38)44-25-21(29)9-16(10-22(25)30)36-37-23(12-34)26(39)35-27(40)41/h3-11,13,15,36H,1-2H3,(H,35,39)(H,40,41)/b37-23-
InChIKeyWFASAXNOJVNJCG-RHKOWXKBSA-N
XLogP7.04
TPSA162.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.46
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?
The IUPAC name of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid (CID 155268372) is [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid.
What is the SMILES notation for [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?
The canonical SMILES for [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid is Cc1ccc(S(=O)(=O)n2cc(C(C)C(F)(F)F)c3cc(Oc4c(Cl)cc(N/N=C(/C#N)C(=O)NC(=O)O)cc4Cl)ccc32)cc1.
What is the InChIKey of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?
The InChIKey is WFASAXNOJVNJCG-RHKOWXKBSA-N. The full InChI is InChI=1S/C28H20Cl2F3N5O6S/c1-14-3-6-18(7-4-14)45(42,43)38-13-20(15(2)28(31,32)33)19-11-17(5-8-24(19)38)44-25-21(29)9-16(10-22(25)30)36-37-23(12-34)26(39)35-27(40)41/h3-11,13,15,36H,1-2H3,(H,35,39)(H,40,41)/b37-23-.
What are the key properties of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?
[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid has a molecular weight of 682.46 g/mol, XLogP of 7.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid is sourced from PubChem (CID 155268372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).