4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide

C18H22N2O5S2 — CID 1090849

IUPAC4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-2-25-16-7-11-17(12-8-16)26(21,22)19-15-5-9-18(10-6-15)27(23,24)20-13-3-4-14-20/h5-12,19H,2-4,13-14H2,1H3
InChIKeyPQWGVSTWFDUDHQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.67
Rot. Bonds7

About 4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide

4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 1090849) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
PubChem CID1090849
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-2-25-16-7-11-17(12-8-16)26(21,22)19-15-5-9-18(10-6-15)27(23,24)20-13-3-4-14-20/h5-12,19H,2-4,13-14H2,1H3
InChIKeyPQWGVSTWFDUDHQ-UHFFFAOYSA-N
XLogP2.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (CID 1090849) is 4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is PQWGVSTWFDUDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-2-25-16-7-11-17(12-8-16)26(21,22)19-15-5-9-18(10-6-15)27(23,24)20-13-3-4-14-20/h5-12,19H,2-4,13-14H2,1H3.
What are the key properties of 4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 410.52 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 1090849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).