2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid

C25H25N3O5S — CID 92649580

IUPAC2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCC(C)c1ccc(N(CC(=O)N/N=C\c2ccccc2C(=O)O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O5S/c1-18(2)19-12-14-21(15-13-19)28(34(32,33)22-9-4-3-5-10-22)17-24(29)27-26-16-20-8-6-7-11-23(20)25(30)31/h3-16,18H,17H2,1-2H3,(H,27,29)(H,30,31)/b26-16-
InChIKeyJIANOKUQQGQBSY-QQXSKIMKSA-N
MW479.56 g/mol
LogP3.85
Rot. Bonds9

About 2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid

2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 92649580) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID92649580
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCC(C)c1ccc(N(CC(=O)N/N=C\c2ccccc2C(=O)O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O5S/c1-18(2)19-12-14-21(15-13-19)28(34(32,33)22-9-4-3-5-10-22)17-24(29)27-26-16-20-8-6-7-11-23(20)25(30)31/h3-16,18H,17H2,1-2H3,(H,27,29)(H,30,31)/b26-16-
InChIKeyJIANOKUQQGQBSY-QQXSKIMKSA-N
XLogP3.85
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 4626255
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(3-bromophenyl)methylideneamino]acetamide
CID 3108689
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3108701
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(1-phenylpropyl)acetamide
CID 43901870
methyl 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]benzoate
CID 1357188
2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 43879462
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6277911
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124542853
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92644228
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 982937
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 982939

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid (CID 92649580) is 2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid is CC(C)c1ccc(N(CC(=O)N/N=C\c2ccccc2C(=O)O)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is JIANOKUQQGQBSY-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-18(2)19-12-14-21(15-13-19)28(34(32,33)22-9-4-3-5-10-22)17-24(29)27-26-16-20-8-6-7-11-23(20)25(30)31/h3-16,18H,17H2,1-2H3,(H,27,29)(H,30,31)/b26-16-.
What are the key properties of 2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 479.56 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 92649580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).