2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide

C21H26N4O3S — CID 60549348

IUPAC2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2cccc(OCCn3cncn3)c2)c(C)c1C
InChIInChI=1S/C21H26N4O3S/c1-14-15(2)17(4)21(18(5)16(14)3)29(26,27)24-19-7-6-8-20(11-19)28-10-9-25-13-22-12-23-25/h6-8,11-13,24H,9-10H2,1-5H3
InChIKeyRHAXPLOIVDOOOC-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.70
Rot. Bonds7

About 2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide

2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide (PubChem CID 60549348) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide
PubChem CID60549348
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2cccc(OCCn3cncn3)c2)c(C)c1C
InChIInChI=1S/C21H26N4O3S/c1-14-15(2)17(4)21(18(5)16(14)3)29(26,27)24-19-7-6-8-20(11-19)28-10-9-25-13-22-12-23-25/h6-8,11-13,24H,9-10H2,1-5H3
InChIKeyRHAXPLOIVDOOOC-UHFFFAOYSA-N
XLogP3.70
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]thiophene-2-sulfonamide
CID 55820522
2-methyl-5-methylsulfonyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzamide
CID 55882008
3-(3,5-dimethylphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769708
1-tert-butyl-3,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrazole-4-sulfonamide
CID 86934823
6-propan-2-yloxy-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyridine-3-carboxamide
CID 55880611
4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55769546
2-(4-phenoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]acetamide
CID 55769676
3-amino-N-(3-ethoxyphenyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 105358660
2-(4-methoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769296
4-phenyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55880866
(2R)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]piperidine-2-carboxamide
CID 119859094
2,3,4,5,6-pentamethyl-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 39871455

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide (CID 60549348) is 2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)Nc2cccc(OCCn3cncn3)c2)c(C)c1C.
What is the InChIKey of 2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide?
The InChIKey is RHAXPLOIVDOOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14-15(2)17(4)21(18(5)16(14)3)29(26,27)24-19-7-6-8-20(11-19)28-10-9-25-13-22-12-23-25/h6-8,11-13,24H,9-10H2,1-5H3.
What are the key properties of 2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide?
2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 60549348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).