N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide

C24H24FN3O3S — CID 90313667

IUPACN-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]cc(CO)c3c2)c(F)c1
InChIInChI=1S/C24H24FN3O3S/c1-24(2,3)28-32(30,31)22-7-5-4-6-19(22)15-8-9-18(21(25)11-15)16-10-20-17(14-29)13-27-23(20)26-12-16/h4-13,28-29H,14H2,1-3H3,(H,26,27)
InChIKeyCGIINUPSXZSFEF-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.61
Rot. Bonds5

About N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide

N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide (PubChem CID 90313667) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide
PubChem CID90313667
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC NameN-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]cc(CO)c3c2)c(F)c1
InChIInChI=1S/C24H24FN3O3S/c1-24(2,3)28-32(30,31)22-7-5-4-6-19(22)15-8-9-18(21(25)11-15)16-10-20-17(14-29)13-27-23(20)26-12-16/h4-13,28-29H,14H2,1-3H3,(H,26,27)
InChIKeyCGIINUPSXZSFEF-UHFFFAOYSA-N
XLogP4.61
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide (CID 90313667) is N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]cc(CO)c3c2)c(F)c1.
What is the InChIKey of N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide?
The InChIKey is CGIINUPSXZSFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-24(2,3)28-32(30,31)22-7-5-4-6-19(22)15-8-9-18(21(25)11-15)16-10-20-17(14-29)13-27-23(20)26-12-16/h4-13,28-29H,14H2,1-3H3,(H,26,27).
What are the key properties of N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide?
N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide has a molecular weight of 453.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-fluoro-4-[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 90313667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).