N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide

C27H30N2O4S — CID 134558768

IUPACN-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)SCCN(C)C(=O)c2ccccc2C=O)cc1
InChIInChI=1S/C27H30N2O4S/c1-28(27(31)26-7-5-4-6-23(26)20-30)16-17-34-29(18-21-8-12-24(32-2)13-9-21)19-22-10-14-25(33-3)15-11-22/h4-15,20H,16-19H2,1-3H3
InChIKeyPNOUCEUHACRQPS-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.94
Rot. Bonds12

About N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide

N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide (PubChem CID 134558768) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide
PubChem CID134558768
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC NameN-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)SCCN(C)C(=O)c2ccccc2C=O)cc1
InChIInChI=1S/C27H30N2O4S/c1-28(27(31)26-7-5-4-6-23(26)20-30)16-17-34-29(18-21-8-12-24(32-2)13-9-21)19-22-10-14-25(33-3)15-11-22/h4-15,20H,16-19H2,1-3H3
InChIKeyPNOUCEUHACRQPS-UHFFFAOYSA-N
XLogP4.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 165403293
2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60631214
2-formyl-N-heptyl-N-methylbenzamide
CID 144774360
methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate
CID 142157717
N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide
CID 130371515
2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 60631218
2-formyl-N-[2-[2-(2-iodophosphanyloxyethoxy)ethoxy]ethyl]-N-methylbenzamide
CID 142462979
2-(4-fluorobenzoyl)-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 55555108
2-formyl-N-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 153346628
ethoxy-[5-[(2-formylbenzoyl)-methylamino]pentyl]-oxophosphanium
CID 170966342
2-fluoro-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 103747382
dimethyl 2-[[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate
CID 135078680

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide?
The IUPAC name of N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide (CID 134558768) is N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide.
What is the SMILES notation for N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide?
The canonical SMILES for N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide is COc1ccc(CN(Cc2ccc(OC)cc2)SCCN(C)C(=O)c2ccccc2C=O)cc1.
What is the InChIKey of N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide?
The InChIKey is PNOUCEUHACRQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-28(27(31)26-7-5-4-6-23(26)20-30)16-17-34-29(18-21-8-12-24(32-2)13-9-21)19-22-10-14-25(33-3)15-11-22/h4-15,20H,16-19H2,1-3H3.
What are the key properties of N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide?
N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide has a molecular weight of 478.61 g/mol, XLogP of 4.94, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide is sourced from PubChem (CID 134558768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).