4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide

C18H18N2O4S — CID 155510897

IUPAC4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1c(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cccc1OC
InChIInChI=1S/C18H18N2O4S/c1-3-11-24-18-15(5-4-6-17(18)23-2)13-20-12-14-7-9-16(10-8-14)25(19,21)22/h1,4-10,13H,11-12H2,2H3,(H2,19,21,22)/b20-13+
InChIKeyRQSYDHCSPKLTOH-DEDYPNTBSA-N
MW358.42 g/mol
LogP1.97
Rot. Bonds7

About 4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide

4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide (PubChem CID 155510897) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
PubChem CID155510897
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
SMILESC#CCOc1c(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cccc1OC
InChIInChI=1S/C18H18N2O4S/c1-3-11-24-18-15(5-4-6-17(18)23-2)13-20-12-14-7-9-16(10-8-14)25(19,21)22/h1,4-10,13H,11-12H2,2H3,(H2,19,21,22)/b20-13+
InChIKeyRQSYDHCSPKLTOH-DEDYPNTBSA-N
XLogP1.97
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-ethoxy-3-methoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 6871474
2-Ethoxy-4-[2-(phenylsulfonyl)carbohydrazonoyl]phenyl 4-methylbenzenesulfonate
CID 6872794
4-((2-Hydroxy-5-methoxybenzylideneamino)methyl)benzenesulfonamide
CID 135595335
4-[[(2-Hydroxy-5-methoxyphenyl)methylideneamino]methyl]benzenesulfonamide;hydrochloride
CID 136499038
4-[[(3-Methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
CID 155539579
4-[[(4-Prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
CID 155549662
4-[[(2-Prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
CID 155564028
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 5414255
N'-(2,3-dihydro-1,4-benzodioxin-5-ylmethylene)-4-methylbenzenesulfonohydrazide
CID 5350533
4-[[(3-Prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
CID 155527967
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 5350454
N'-(3,4-dimethoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 2728329

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide (CID 155510897) is 4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide is C#CCOc1c(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cccc1OC.
What is the InChIKey of 4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
The InChIKey is RQSYDHCSPKLTOH-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-11-24-18-15(5-4-6-17(18)23-2)13-20-12-14-7-9-16(10-8-14)25(19,21)22/h1,4-10,13H,11-12H2,2H3,(H2,19,21,22)/b20-13+.
What are the key properties of 4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide?
4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 155510897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).