4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

C31H31NO7S — CID 58025823

IUPAC4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(COc3cccc(C=O)c3OC)cc2)cc1
InChIInChI=1S/C31H31NO7S/c1-36-27-13-7-23(8-14-27)19-32(20-24-9-15-28(37-2)16-10-24)40(34,35)29-17-11-25(12-18-29)22-39-30-6-4-5-26(21-33)31(30)38-3/h4-18,21H,19-20,22H2,1-3H3
InChIKeyAHIRZAQKOUUPNK-UHFFFAOYSA-N
MW561.66 g/mol
LogP5.49
Rot. Bonds13

About 4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 58025823) has the molecular formula C31H31NO7S and a molecular weight of 561.66 g/mol. Its IUPAC name is 4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID58025823
Molecular FormulaC31H31NO7S
Molecular Weight561.66 g/mol
Exact Mass561.18
IUPAC Name4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(COc3cccc(C=O)c3OC)cc2)cc1
InChIInChI=1S/C31H31NO7S/c1-36-27-13-7-23(8-14-27)19-32(20-24-9-15-28(37-2)16-10-24)40(34,35)29-17-11-25(12-18-29)22-39-30-6-4-5-26(21-33)31(30)38-3/h4-18,21H,19-20,22H2,1-3H3
InChIKeyAHIRZAQKOUUPNK-UHFFFAOYSA-N
XLogP5.49
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
4-[(2-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 10860151
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6033568
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 42438893
N-(furan-2-ylmethyl)-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 3696608
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
CID 88918697
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
2-[(4-chlorophenyl)methoxy]-3-methoxybenzaldehyde
CID 889254
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
2,3-dimethoxybenzaldehyde;2,5-dimethoxybenzaldehyde
CID 161122515

Frequently Asked Questions

What is the IUPAC name of 4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 58025823) is 4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(COc3cccc(C=O)c3OC)cc2)cc1.
What is the InChIKey of 4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is AHIRZAQKOUUPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO7S/c1-36-27-13-7-23(8-14-27)19-32(20-24-9-15-28(37-2)16-10-24)40(34,35)29-17-11-25(12-18-29)22-39-30-6-4-5-26(21-33)31(30)38-3/h4-18,21H,19-20,22H2,1-3H3.
What are the key properties of 4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 561.66 g/mol, XLogP of 5.49, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-formyl-2-methoxyphenoxy)methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 58025823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).