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N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C23H30N2O6S — CID 30388641

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1OCC
InChIInChI=1S/C23H30N2O6S/c1-5-30-21-11-9-17(14-22(21)31-6-2)16(3)24-32(27,28)18-10-12-20(29-4)19(15-18)25-13-7-8-23(25)26/h9-12,14-16,24H,5-8,13H2,1-4H3/t16-/m1/s1
InChIKeyJDZWIUVKVXBQSS-MRXNPFEDSA-N
MW462.57 g/mol
LogP3.66
Rot. Bonds10

About N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 30388641) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID30388641
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC NameN-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1OCC
InChIInChI=1S/C23H30N2O6S/c1-5-30-21-11-9-17(14-22(21)31-6-2)16(3)24-32(27,28)18-10-12-20(29-4)19(15-18)25-13-7-8-23(25)26/h9-12,14-16,24H,5-8,13H2,1-4H3/t16-/m1/s1
InChIKeyJDZWIUVKVXBQSS-MRXNPFEDSA-N
XLogP3.66
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 30388641) is N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1OCC.
What is the InChIKey of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is JDZWIUVKVXBQSS-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-5-30-21-11-9-17(14-22(21)31-6-2)16(3)24-32(27,28)18-10-12-20(29-4)19(15-18)25-13-7-8-23(25)26/h9-12,14-16,24H,5-8,13H2,1-4H3/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 462.57 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 30388641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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