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

C21H26N4O2S — CID 8815199

IUPAC2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)c(C)c1C
InChIInChI=1S/C21H26N4O2S/c1-13-14(2)16(4)21(17(5)15(13)3)28(26,27)24-18(6)19-7-9-20(10-8-19)25-12-22-11-23-25/h7-12,18,24H,1-6H3/t18-/m0/s1
InChIKeyKTYMHIUMDZPJGP-SFHVURJKSA-N
MW398.53 g/mol
LogP3.85
Rot. Bonds5

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

2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 8815199) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID8815199
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)c(C)c1C
InChIInChI=1S/C21H26N4O2S/c1-13-14(2)16(4)21(17(5)15(13)3)28(26,27)24-18(6)19-7-9-20(10-8-19)25-12-22-11-23-25/h7-12,18,24H,1-6H3/t18-/m0/s1
InChIKeyKTYMHIUMDZPJGP-SFHVURJKSA-N
XLogP3.85
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-difluoro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815109
4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814747
4-ethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815254
2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 84843192
4-cyano-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 51200672
2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814858
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]naphthalene-2-sulfonamide
CID 8814679
4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815210
4-chloro-3-cyano-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 55729211
3-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1-sulfonamide
CID 134060163
4-(methylsulfamoyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51221629
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (CID 8815199) is 2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)c(C)c1C.
What is the InChIKey of 2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is KTYMHIUMDZPJGP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-13-14(2)16(4)21(17(5)15(13)3)28(26,27)24-18(6)19-7-9-20(10-8-19)25-12-22-11-23-25/h7-12,18,24H,1-6H3/t18-/m0/s1.
What are the key properties of 2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 8815199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).