4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

C15H17BrN2O3S2 — CID 11560733

IUPAC4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)Nc1nc(CC2(O)CCC2)cs1
InChIInChI=1S/C15H17BrN2O3S2/c1-10-7-11(16)3-4-13(10)23(20,21)18-14-17-12(9-22-14)8-15(19)5-2-6-15/h3-4,7,9,19H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyFUUVGGRBMRQGPW-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.47
Rot. Bonds5

About 4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 11560733) has the molecular formula C15H17BrN2O3S2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID11560733
Molecular FormulaC15H17BrN2O3S2
Molecular Weight417.35 g/mol
Exact Mass415.99
IUPAC Name4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)Nc1nc(CC2(O)CCC2)cs1
InChIInChI=1S/C15H17BrN2O3S2/c1-10-7-11(16)3-4-13(10)23(20,21)18-14-17-12(9-22-14)8-15(19)5-2-6-15/h3-4,7,9,19H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyFUUVGGRBMRQGPW-UHFFFAOYSA-N
XLogP3.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 11560733) is 4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1cc(Br)ccc1S(=O)(=O)Nc1nc(CC2(O)CCC2)cs1.
What is the InChIKey of 4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is FUUVGGRBMRQGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S2/c1-10-7-11(16)3-4-13(10)23(20,21)18-14-17-12(9-22-14)8-15(19)5-2-6-15/h3-4,7,9,19H,2,5-6,8H2,1H3,(H,17,18).
What are the key properties of 4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 417.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[(1-hydroxycyclobutyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 11560733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).