2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide

C26H28ClN5O6S — CID 6216499

IUPAC2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(/C(C)=N\Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H28ClN5O6S/c1-4-31(5-2)26(33)17-38-22-11-9-19(10-12-22)18(3)28-29-24-14-13-23(16-25(24)32(34)35)39(36,37)30-21-8-6-7-20(27)15-21/h6-16,29-30H,4-5,17H2,1-3H3/b28-18-
InChIKeyWNMRLIULKRJBTA-VEILYXNESA-N
MW574.06 g/mol
LogP5.13
Rot. Bonds12

About 2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide

2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide (PubChem CID 6216499) has the molecular formula C26H28ClN5O6S and a molecular weight of 574.06 g/mol. Its IUPAC name is 2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide
PubChem CID6216499
Molecular FormulaC26H28ClN5O6S
Molecular Weight574.06 g/mol
Exact Mass573.14
IUPAC Name2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(/C(C)=N\Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H28ClN5O6S/c1-4-31(5-2)26(33)17-38-22-11-9-19(10-12-22)18(3)28-29-24-14-13-23(16-25(24)32(34)35)39(36,37)30-21-8-6-7-20(27)15-21/h6-16,29-30H,4-5,17H2,1-3H3/b28-18-
InChIKeyWNMRLIULKRJBTA-VEILYXNESA-N
XLogP5.13
TPSA143.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

N-(3-chlorophenyl)-4-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3940614
4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 6088482
N-(4-chlorophenyl)-4-[2-(1-naphthalen-2-ylethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5144698
4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
CID 3543009
N-(3-chlorophenyl)-4-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5110734
N-(4-methoxyphenyl)-3-nitro-4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 3647565
3-nitro-4-[(2Z)-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylidene]hydrazinyl]benzenesulfonamide
CID 6217521
N-(3-chlorophenyl)-4-[2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3311148
4-(2-benzylidenehydrazinyl)-N-(3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 5237290
N-(3-chlorophenyl)-4-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135947861
N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6092911
2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8815018

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide (CID 6216499) is 2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(/C(C)=N\Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide?
The InChIKey is WNMRLIULKRJBTA-VEILYXNESA-N. The full InChI is InChI=1S/C26H28ClN5O6S/c1-4-31(5-2)26(33)17-38-22-11-9-19(10-12-22)18(3)28-29-24-14-13-23(16-25(24)32(34)35)39(36,37)30-21-8-6-7-20(27)15-21/h6-16,29-30H,4-5,17H2,1-3H3/b28-18-.
What are the key properties of 2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide?
2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide has a molecular weight of 574.06 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-[4-[(3-chlorophenyl)sulfamoyl]-2-nitroanilino]-C-methylcarbonimidoyl]phenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 6216499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).