2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide

C22H29NO3S2 — CID 90523306

IUPAC2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)c1C
InChIInChI=1S/C22H29NO3S2/c1-16-14-17(2)19(4)21(18(16)3)28(24,25)23-15-22(10-12-26-13-11-22)27-20-8-6-5-7-9-20/h5-9,14,23H,10-13,15H2,1-4H3
InChIKeyNLQYTRWVUHMPOF-UHFFFAOYSA-N
MW419.61 g/mol
LogP4.54
Rot. Bonds6

About 2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide

2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide (PubChem CID 90523306) has the molecular formula C22H29NO3S2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
PubChem CID90523306
Molecular FormulaC22H29NO3S2
Molecular Weight419.61 g/mol
Exact Mass419.16
IUPAC Name2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)c1C
InChIInChI=1S/C22H29NO3S2/c1-16-14-17(2)19(4)21(18(16)3)28(24,25)23-15-22(10-12-26-13-11-22)27-20-8-6-5-7-9-20/h5-9,14,23H,10-13,15H2,1-4H3
InChIKeyNLQYTRWVUHMPOF-UHFFFAOYSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide (CID 90523306) is 2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide is Cc1cc(C)c(C)c(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)c1C.
What is the InChIKey of 2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
The InChIKey is NLQYTRWVUHMPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S2/c1-16-14-17(2)19(4)21(18(16)3)28(24,25)23-15-22(10-12-26-13-11-22)27-20-8-6-5-7-9-20/h5-9,14,23H,10-13,15H2,1-4H3.
What are the key properties of 2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide?
2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide has a molecular weight of 419.61 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 90523306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).