4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide

C18H22N2O3S — CID 170774931

IUPAC4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc(COC(C)C)cc2)cc1
InChIInChI=1S/C18H22N2O3S/c1-14(2)23-13-17-8-6-16(7-9-17)12-19-20-24(21,22)18-10-4-15(3)5-11-18/h4-12,14,20H,13H2,1-3H3/b19-12+
InChIKeyPBRLJHCZKBCCOL-XDHOZWIPSA-N
MW346.45 g/mol
LogP3.23
Rot. Bonds7

About 4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide

4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide (PubChem CID 170774931) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide
PubChem CID170774931
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2ccc(COC(C)C)cc2)cc1
InChIInChI=1S/C18H22N2O3S/c1-14(2)23-13-17-8-6-16(7-9-17)12-19-20-24(21,22)18-10-4-15(3)5-11-18/h4-12,14,20H,13H2,1-3H3/b19-12+
InChIKeyPBRLJHCZKBCCOL-XDHOZWIPSA-N
XLogP3.23
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 2279269
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407
4-methyl-N-[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]benzenesulfonamide
CID 162516902
2-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 5350476
2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 2897793
4-methyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
CID 129072059
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 6248419
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6042730
4-ethoxy-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 110516660
4-methyl-N-[(E)-5,6,7,8-tetrahydronaphthalen-2-ylmethylideneamino]benzenesulfonamide
CID 164667639
4-chloro-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 5431289
N-[(Z)-benzylideneamino]-4-[2-[4-[[(Z)-benzylideneamino]sulfamoyl]phenyl]ethyl]benzenesulfonamide
CID 125114108

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide (CID 170774931) is 4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2ccc(COC(C)C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide?
The InChIKey is PBRLJHCZKBCCOL-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-14(2)23-13-17-8-6-16(7-9-17)12-19-20-24(21,22)18-10-4-15(3)5-11-18/h4-12,14,20H,13H2,1-3H3/b19-12+.
What are the key properties of 4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide?
4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide has a molecular weight of 346.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 170774931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).