N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide

C23H26FN5O3S — CID 123806771

IUPACN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccnc2[nH]ccc12
InChIInChI=1S/C23H26FN5O3S/c24-17-3-4-18-20(15-17)32-28-22(18)16-7-13-29(14-8-16)12-2-1-9-27-33(30,31)21-6-11-26-23-19(21)5-10-25-23/h3-6,10-11,15-16,27H,1-2,7-9,12-14H2,(H,25,26)
InChIKeyBYOJXPJTUQJDTF-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.78
Rot. Bonds8

About N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide

N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide (PubChem CID 123806771) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide
PubChem CID123806771
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC NameN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccnc2[nH]ccc12
InChIInChI=1S/C23H26FN5O3S/c24-17-3-4-18-20(15-17)32-28-22(18)16-7-13-29(14-8-16)12-2-1-9-27-33(30,31)21-6-11-26-23-19(21)5-10-25-23/h3-6,10-11,15-16,27H,1-2,7-9,12-14H2,(H,25,26)
InChIKeyBYOJXPJTUQJDTF-UHFFFAOYSA-N
XLogP3.78
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 135566739
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide
CID 56944189
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]imidazo[1,2-a]pyridine-3-sulfonamide
CID 66801186
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]imidazo[1,2-a]pyridine-3-sulfonamide
CID 66801246
N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide
CID 25205075
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90427356
4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90448946
4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90448947
4-[3-[cyclopropyl-(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90449059
(4,4-difluorocyclohexyl)-[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b] pyridin-3-yl]methanone
CID 117628310
US9796708, Example 352
CID 118897408

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide?
The IUPAC name of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide (CID 123806771) is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide.
What is the SMILES notation for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide?
The canonical SMILES for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide is O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccnc2[nH]ccc12.
What is the InChIKey of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide?
The InChIKey is BYOJXPJTUQJDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c24-17-3-4-18-20(15-17)32-28-22(18)16-7-13-29(14-8-16)12-2-1-9-27-33(30,31)21-6-11-26-23-19(21)5-10-25-23/h3-6,10-11,15-16,27H,1-2,7-9,12-14H2,(H,25,26).
What are the key properties of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide?
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide has a molecular weight of 471.56 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-4-sulfonamide is sourced from PubChem (CID 123806771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).