4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide

C23H28ClN5O3S — CID 25134395

IUPAC4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nncc2CN2CCOCC2)cc1
InChIInChI=1S/C23H28ClN5O3S/c1-23(2,3)17-4-7-20(8-5-17)33(30,31)26-21-9-6-18(24)14-22(21)29-19(15-25-27-29)16-28-10-12-32-13-11-28/h4-9,14-15,26H,10-13,16H2,1-3H3
InChIKeyJFLCDVZGMWGJBJ-UHFFFAOYSA-N
MW490.03 g/mol
LogP3.85
Rot. Bonds6

About 4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide (PubChem CID 25134395) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide
PubChem CID25134395
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nncc2CN2CCOCC2)cc1
InChIInChI=1S/C23H28ClN5O3S/c1-23(2,3)17-4-7-20(8-5-17)33(30,31)26-21-9-6-18(24)14-22(21)29-19(15-25-27-29)16-28-10-12-32-13-11-28/h4-9,14-15,26H,10-13,16H2,1-3H3
InChIKeyJFLCDVZGMWGJBJ-UHFFFAOYSA-N
XLogP3.85
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide (CID 25134395) is 4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nncc2CN2CCOCC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide?
The InChIKey is JFLCDVZGMWGJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-23(2,3)17-4-7-20(8-5-17)33(30,31)26-21-9-6-18(24)14-22(21)29-19(15-25-27-29)16-28-10-12-32-13-11-28/h4-9,14-15,26H,10-13,16H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide has a molecular weight of 490.03 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-[5-(morpholin-4-ylmethyl)triazol-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 25134395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).