N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C22H23F2N3O4S2 — CID 78427766

IUPACN-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)F)CC1
InChIInChI=1S/C22H23F2N3O4S2/c23-19(24)8-9-22(29)10-12-27(13-11-22)21(28)15-4-6-16(7-5-15)26-33(30,31)18-3-1-2-17-20(18)25-14-32-17/h1-7,14,19,26,29H,8-13H2
InChIKeyBTIKONGEDVWSJP-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.11
Rot. Bonds7

About N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 78427766) has the molecular formula C22H23F2N3O4S2 and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID78427766
Molecular FormulaC22H23F2N3O4S2
Molecular Weight495.57 g/mol
Exact Mass495.11
IUPAC NameN-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)F)CC1
InChIInChI=1S/C22H23F2N3O4S2/c23-19(24)8-9-22(29)10-12-27(13-11-22)21(28)15-4-6-16(7-5-15)26-33(30,31)18-3-1-2-17-20(18)25-14-32-17/h1-7,14,19,26,29H,8-13H2
InChIKeyBTIKONGEDVWSJP-UHFFFAOYSA-N
XLogP4.11
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 78427766) is N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)F)CC1.
What is the InChIKey of N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is BTIKONGEDVWSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4S2/c23-19(24)8-9-22(29)10-12-27(13-11-22)21(28)15-4-6-16(7-5-15)26-33(30,31)18-3-1-2-17-20(18)25-14-32-17/h1-7,14,19,26,29H,8-13H2.
What are the key properties of N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 495.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 78427766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).