5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide

C22H21ClN2O4S — CID 110516949

IUPAC5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N/N=C/c1ccccc1OCc1ccc(C)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-16-7-9-17(10-8-16)15-29-20-6-4-3-5-18(20)14-24-25-30(26,27)22-13-19(23)11-12-21(22)28-2/h3-14,25H,15H2,1-2H3/b24-14+
InChIKeyBKRVGUQFOBGILH-ZVHZXABRSA-N
MW444.94 g/mol
LogP4.55
Rot. Bonds8

About 5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide

5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide (PubChem CID 110516949) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
PubChem CID110516949
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N/N=C/c1ccccc1OCc1ccc(C)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-16-7-9-17(10-8-16)15-29-20-6-4-3-5-18(20)14-24-25-30(26,27)22-13-19(23)11-12-21(22)28-2/h3-14,25H,15H2,1-2H3/b24-14+
InChIKeyBKRVGUQFOBGILH-ZVHZXABRSA-N
XLogP4.55
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.55
H-Bond Donors ≤ 51
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

N-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 91972454
5-chloro-2-methoxy-N-[(E)-(2-methylphenyl)methylideneamino]benzenesulfonamide
CID 110517043
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 6248419
4-chloro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 5233908
3-chloro-N-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110840263
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
CID 110518068
5-tert-butyl-2-methyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110515925
5-chloro-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517070
5-chloro-N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-2-methoxybenzenesulfonamide
CID 110516997
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 4992291
4-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110508933
2,5-dimethoxy-N-[(E)-(2-methylphenyl)methylideneamino]benzenesulfonamide
CID 110516616

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide (CID 110516949) is 5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)N/N=C/c1ccccc1OCc1ccc(C)cc1.
What is the InChIKey of 5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide?
The InChIKey is BKRVGUQFOBGILH-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-16-7-9-17(10-8-16)15-29-20-6-4-3-5-18(20)14-24-25-30(26,27)22-13-19(23)11-12-21(22)28-2/h3-14,25H,15H2,1-2H3/b24-14+.
What are the key properties of 5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide?
5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide has a molecular weight of 444.94 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110516949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).