2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide

C21H27NO3S — CID 27450272

IUPAC2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1C
InChIInChI=1S/C21H27NO3S/c1-16-13-18(3)20(14-17(16)2)26(23,24)22-15-21(9-11-25-12-10-21)19-7-5-4-6-8-19/h4-8,13-14,22H,9-12,15H2,1-3H3
InChIKeyQOECBBDFXQDONL-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.64
Rot. Bonds5

About 2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide

2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide (PubChem CID 27450272) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
PubChem CID27450272
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1C
InChIInChI=1S/C21H27NO3S/c1-16-13-18(3)20(14-17(16)2)26(23,24)22-15-21(9-11-25-12-10-21)19-7-5-4-6-8-19/h4-8,13-14,22H,9-12,15H2,1-3H3
InChIKeyQOECBBDFXQDONL-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4,5-dimethylbenzenesulfonamide
CID 27450504
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,5-dimethylbenzenesulfonamide
CID 27451515
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2,5-dimethylbenzenesulfonamide
CID 27450983
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27451425
4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450259
2,5-dimethoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27450418
4-methoxy-2-methyl-N-[(4-thiophen-2-yloxan-4-yl)methyl]benzenesulfonamide
CID 30944339
3-chloro-2-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 39628447
2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
CID 90523306
2-methoxy-N-[(1-phenylcyclopentyl)methyl]benzenesulfonamide
CID 55477227
2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
CID 90604731
4-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269303

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide (CID 27450272) is 2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1C.
What is the InChIKey of 2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide?
The InChIKey is QOECBBDFXQDONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-16-13-18(3)20(14-17(16)2)26(23,24)22-15-21(9-11-25-12-10-21)19-7-5-4-6-8-19/h4-8,13-14,22H,9-12,15H2,1-3H3.
What are the key properties of 2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide?
2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 27450272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).