4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide

C20H23ClN4O3S — CID 25134677

IUPAC4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide
SMILESCOCc1cn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C20H23ClN4O3S/c1-20(2,3)14-5-8-17(9-6-14)29(26,27)23-18-10-7-15(21)11-19(18)25-12-16(13-28-4)22-24-25/h5-12,23H,13H2,1-4H3
InChIKeySEOQFEJQYDPNOE-UHFFFAOYSA-N
MW434.95 g/mol
LogP4.17
Rot. Bonds6

About 4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide (PubChem CID 25134677) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide
PubChem CID25134677
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide
SMILESCOCc1cn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIInChI=1S/C20H23ClN4O3S/c1-20(2,3)14-5-8-17(9-6-14)29(26,27)23-18-10-7-15(21)11-19(18)25-12-16(13-28-4)22-24-25/h5-12,23H,13H2,1-4H3
InChIKeySEOQFEJQYDPNOE-UHFFFAOYSA-N
XLogP4.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide (CID 25134677) is 4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide is COCc1cn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide?
The InChIKey is SEOQFEJQYDPNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-20(2,3)14-5-8-17(9-6-14)29(26,27)23-18-10-7-15(21)11-19(18)25-12-16(13-28-4)22-24-25/h5-12,23H,13H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide has a molecular weight of 434.95 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-[4-(methoxymethyl)triazol-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 25134677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).