N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide

C37H44N2O5S — CID 166352873

IUPACN-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide
SMILESCCN(Cc1cc(C)c(OCc2ccc(C)cc2)c(C)c1)C(=O)CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C37H44N2O5S/c1-8-38(24-32-22-29(5)37(30(6)23-32)44-25-31-12-9-26(2)10-13-31)36(40)19-20-39(33-14-16-34(43-7)17-15-33)45(41,42)35-18-11-27(3)21-28(35)4/h9-18,21-23H,8,19-20,24-25H2,1-7H3
InChIKeyVDTOIBRDRDJWJN-UHFFFAOYSA-N
MW628.84 g/mol
LogP7.45
Rot. Bonds13

About N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide

N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide (PubChem CID 166352873) has the molecular formula C37H44N2O5S and a molecular weight of 628.84 g/mol. Its IUPAC name is N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide.

Molecular Properties

Compound NameN-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide
PubChem CID166352873
Molecular FormulaC37H44N2O5S
Molecular Weight628.84 g/mol
Exact Mass628.30
IUPAC NameN-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide
SMILESCCN(Cc1cc(C)c(OCc2ccc(C)cc2)c(C)c1)C(=O)CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C37H44N2O5S/c1-8-38(24-32-22-29(5)37(30(6)23-32)44-25-31-12-9-26(2)10-13-31)36(40)19-20-39(33-14-16-34(43-7)17-15-33)45(41,42)35-18-11-27(3)21-28(35)4/h9-18,21-23H,8,19-20,24-25H2,1-7H3
InChIKeyVDTOIBRDRDJWJN-UHFFFAOYSA-N
XLogP7.45
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.84
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide?
The IUPAC name of N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide (CID 166352873) is N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide.
What is the SMILES notation for N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide?
The canonical SMILES for N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide is CCN(Cc1cc(C)c(OCc2ccc(C)cc2)c(C)c1)C(=O)CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide?
The InChIKey is VDTOIBRDRDJWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O5S/c1-8-38(24-32-22-29(5)37(30(6)23-32)44-25-31-12-9-26(2)10-13-31)36(40)19-20-39(33-14-16-34(43-7)17-15-33)45(41,42)35-18-11-27(3)21-28(35)4/h9-18,21-23H,8,19-20,24-25H2,1-7H3.
What are the key properties of N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide?
N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide has a molecular weight of 628.84 g/mol, XLogP of 7.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide is sourced from PubChem (CID 166352873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).