N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide

C28H28N2O5S — CID 2456260

IUPACN-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)c2cc(C)n(OCc3ccccc3)c2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H28N2O5S/c1-21-18-27(22(2)30(21)35-20-23-10-6-4-7-11-23)28(31)19-29(24-14-16-25(34-3)17-15-24)36(32,33)26-12-8-5-9-13-26/h4-18H,19-20H2,1-3H3
InChIKeyYGMNOGQXYVXNPJ-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.82
Rot. Bonds10

About N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide

N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 2456260) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID2456260
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC NameN-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(CC(=O)c2cc(C)n(OCc3ccccc3)c2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H28N2O5S/c1-21-18-27(22(2)30(21)35-20-23-10-6-4-7-11-23)28(31)19-29(24-14-16-25(34-3)17-15-24)36(32,33)26-12-8-5-9-13-26/h4-18H,19-20H2,1-3H3
InChIKeyYGMNOGQXYVXNPJ-UHFFFAOYSA-N
XLogP4.82
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide (CID 2456260) is N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(N(CC(=O)c2cc(C)n(OCc3ccccc3)c2C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is YGMNOGQXYVXNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-21-18-27(22(2)30(21)35-20-23-10-6-4-7-11-23)28(31)19-29(24-14-16-25(34-3)17-15-24)36(32,33)26-12-8-5-9-13-26/h4-18H,19-20H2,1-3H3.
What are the key properties of N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide?
N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 504.61 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethyl-1-phenylmethoxypyrrol-3-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 2456260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).