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

C18H21ClN2O4S — CID 110517026

IUPAC5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N/N=C/c1ccc(OCC(C)C)cc1
InChIInChI=1S/C18H21ClN2O4S/c1-13(2)12-25-16-7-4-14(5-8-16)11-20-21-26(22,23)18-10-15(19)6-9-17(18)24-3/h4-11,13,21H,12H2,1-3H3/b20-11+
InChIKeyAKPZORMVYSWBPG-RGVLZGJSSA-N
MW396.90 g/mol
LogP3.70
Rot. Bonds8

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

5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide (PubChem CID 110517026) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
PubChem CID110517026
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N/N=C/c1ccc(OCC(C)C)cc1
InChIInChI=1S/C18H21ClN2O4S/c1-13(2)12-25-16-7-4-14(5-8-16)11-20-21-26(22,23)18-10-15(19)6-9-17(18)24-3/h4-11,13,21H,12H2,1-3H3/b20-11+
InChIKeyAKPZORMVYSWBPG-RGVLZGJSSA-N
XLogP3.70
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.70
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

5-chloro-2-methoxy-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide
CID 110517051
5-chloro-N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-2-methoxybenzenesulfonamide
CID 110516997
5-chloro-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517070
2-methoxy-5-methyl-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110518057
N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 110516627
2,5-dimethoxy-N-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 27524457
N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 110516571
5-chloro-2-methoxy-N-[(E)-(2-methylphenyl)methylideneamino]benzenesulfonamide
CID 110517043
4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516269
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 17381305
5-chloro-2-methoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 110516949
N-[(4-chlorophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 2643147

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide (CID 110517026) is 5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)N/N=C/c1ccc(OCC(C)C)cc1.
What is the InChIKey of 5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
The InChIKey is AKPZORMVYSWBPG-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-13(2)12-25-16-7-4-14(5-8-16)11-20-21-26(22,23)18-10-15(19)6-9-17(18)24-3/h4-11,13,21H,12H2,1-3H3/b20-11+.
What are the key properties of 5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide has a molecular weight of 396.90 g/mol, XLogP of 3.70, 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)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110517026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).