N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

C16H16ClN3O5S — CID 110517343

IUPACN-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCC(C)Oc1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H16ClN3O5S/c1-11(2)25-16-7-6-12(8-15(16)17)10-18-19-26(23,24)14-5-3-4-13(9-14)20(21)22/h3-11,19H,1-2H3/b18-10+
InChIKeyUFOSWJDDJVMTCN-VCHYOVAHSA-N
MW397.84 g/mol
LogP3.35
Rot. Bonds7

About N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 110517343) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID110517343
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC NameN-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCC(C)Oc1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H16ClN3O5S/c1-11(2)25-16-7-6-12(8-15(16)17)10-18-19-26(23,24)14-5-3-4-13(9-14)20(21)22/h3-11,19H,1-2H3/b18-10+
InChIKeyUFOSWJDDJVMTCN-VCHYOVAHSA-N
XLogP3.35
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517300
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517346
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517359
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1378511
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110517562
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517208
N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6243939

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 110517343) is N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is CC(C)Oc1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is UFOSWJDDJVMTCN-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-11(2)25-16-7-6-12(8-15(16)17)10-18-19-26(23,24)14-5-3-4-13(9-14)20(21)22/h3-11,19H,1-2H3/b18-10+.
What are the key properties of N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 397.84 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110517343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).