2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol

C19H22N4O5S — CID 137172687

IUPAC2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccccc2O)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H22N4O5S/c24-18-8-4-3-7-15(18)14-20-21-17-10-9-16(23(25)26)13-19(17)29(27,28)22-11-5-1-2-6-12-22/h3-4,7-10,13-14,21,24H,1-2,5-6,11-12H2/b20-14-
InChIKeyFXLLQAYQVNPRSE-ZHZULCJRSA-N
MW418.48 g/mol
LogP3.31
Rot. Bonds6

About 2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol

2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol (PubChem CID 137172687) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
PubChem CID137172687
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccccc2O)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H22N4O5S/c24-18-8-4-3-7-15(18)14-20-21-17-10-9-16(23(25)26)13-19(17)29(27,28)22-11-5-1-2-6-12-22/h3-4,7-10,13-14,21,24H,1-2,5-6,11-12H2/b20-14-
InChIKeyFXLLQAYQVNPRSE-ZHZULCJRSA-N
XLogP3.31
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_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

2-[(E)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135678967
2-[(Z)-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]phenol
CID 137172669
2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4225514
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
CID 6323562
6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
CID 137172508
4-methoxy-2-[[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3464213
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650
3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol
CID 3970976
2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3400997
1-[2-[(2Z)-2-[[2-(dimethylamino)-5-nitrophenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 94849558

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol (CID 137172687) is 2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1ccc(N/N=C\c2ccccc2O)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol?
The InChIKey is FXLLQAYQVNPRSE-ZHZULCJRSA-N. The full InChI is InChI=1S/C19H22N4O5S/c24-18-8-4-3-7-15(18)14-20-21-17-10-9-16(23(25)26)13-19(17)29(27,28)22-11-5-1-2-6-12-22/h3-4,7-10,13-14,21,24H,1-2,5-6,11-12H2/b20-14-.
What are the key properties of 2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol?
2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol has a molecular weight of 418.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-(azepan-1-ylsulfonyl)-4-nitrophenyl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 137172687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).