6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide

C22H32N2O4S2 — CID 55503258

IUPAC6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(SCC(O)COc2ccccc2C(C)(C)C)nc1
InChIInChI=1S/C22H32N2O4S2/c1-6-24(7-2)30(26,27)18-12-13-21(23-14-18)29-16-17(25)15-28-20-11-9-8-10-19(20)22(3,4)5/h8-14,17,25H,6-7,15-16H2,1-5H3
InChIKeyTTZIMPRDBVUUAZ-UHFFFAOYSA-N
MW452.64 g/mol
LogP3.94
Rot. Bonds10

About 6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide

6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide (PubChem CID 55503258) has the molecular formula C22H32N2O4S2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide
PubChem CID55503258
Molecular FormulaC22H32N2O4S2
Molecular Weight452.64 g/mol
Exact Mass452.18
IUPAC Name6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(SCC(O)COc2ccccc2C(C)(C)C)nc1
InChIInChI=1S/C22H32N2O4S2/c1-6-24(7-2)30(26,27)18-12-13-21(23-14-18)29-16-17(25)15-28-20-11-9-8-10-19(20)22(3,4)5/h8-14,17,25H,6-7,15-16H2,1-5H3
InChIKeyTTZIMPRDBVUUAZ-UHFFFAOYSA-N
XLogP3.94
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide?
The IUPAC name of 6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide (CID 55503258) is 6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(SCC(O)COc2ccccc2C(C)(C)C)nc1.
What is the InChIKey of 6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide?
The InChIKey is TTZIMPRDBVUUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4S2/c1-6-24(7-2)30(26,27)18-12-13-21(23-14-18)29-16-17(25)15-28-20-11-9-8-10-19(20)22(3,4)5/h8-14,17,25H,6-7,15-16H2,1-5H3.
What are the key properties of 6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide?
6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide has a molecular weight of 452.64 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide is sourced from PubChem (CID 55503258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).