4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

C23H29ClFN5O2S — CID 24992582

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCC(C)NCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C23H29ClFN5O2S/c1-14(2)26-13-21-27-28-22(30(21)6)17-11-18(24)19(25)12-20(17)29-33(31,32)16-9-7-15(8-10-16)23(3,4)5/h7-12,14,26,29H,13H2,1-6H3
InChIKeyAFEOASCPTLZCJD-UHFFFAOYSA-N
MW494.04 g/mol
LogP4.87
Rot. Bonds7

About 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24992582) has the molecular formula C23H29ClFN5O2S and a molecular weight of 494.04 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24992582
Molecular FormulaC23H29ClFN5O2S
Molecular Weight494.04 g/mol
Exact Mass493.17
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCC(C)NCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C23H29ClFN5O2S/c1-14(2)26-13-21-27-28-22(30(21)6)17-11-18(24)19(25)12-20(17)29-33(31,32)16-9-7-15(8-10-16)23(3,4)5/h7-12,14,26,29H,13H2,1-6H3
InChIKeyAFEOASCPTLZCJD-UHFFFAOYSA-N
XLogP4.87
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24992582) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is CC(C)NCc1nnc(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is AFEOASCPTLZCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN5O2S/c1-14(2)26-13-21-27-28-22(30(21)6)17-11-18(24)19(25)12-20(17)29-33(31,32)16-9-7-15(8-10-16)23(3,4)5/h7-12,14,26,29H,13H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 494.04 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-[(propan-2-ylamino)methyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24992582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).