N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide

C23H27F2N3O4S2 — CID 146582977

IUPACN-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide
SMILESCC1C=c2scnc2=C(S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)(CC(C)(F)F)CC3)cc2)C1
InChIInChI=1S/C23H27F2N3O4S2/c1-15-11-18-20(26-14-33-18)19(12-15)34(31,32)27-17-5-3-16(4-6-17)21(29)28-9-7-23(30,8-10-28)13-22(2,24)25/h3-6,11,14-15,27,30H,7-10,12-13H2,1-2H3
InChIKeyXBROJTZXZAGSOA-UHFFFAOYSA-N
MW511.62 g/mol
LogP2.53
Rot. Bonds6

About N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide

N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide (PubChem CID 146582977) has the molecular formula C23H27F2N3O4S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide
PubChem CID146582977
Molecular FormulaC23H27F2N3O4S2
Molecular Weight511.62 g/mol
Exact Mass511.14
IUPAC NameN-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide
SMILESCC1C=c2scnc2=C(S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)(CC(C)(F)F)CC3)cc2)C1
InChIInChI=1S/C23H27F2N3O4S2/c1-15-11-18-20(26-14-33-18)19(12-15)34(31,32)27-17-5-3-16(4-6-17)21(29)28-9-7-23(30,8-10-28)13-22(2,24)25/h3-6,11,14-15,27,30H,7-10,12-13H2,1-2H3
InChIKeyXBROJTZXZAGSOA-UHFFFAOYSA-N
XLogP2.53
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-7-sulfonamide
CID 90419831
2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide
CID 123404014
N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419129
N-[4-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 178004067
N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90447665
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
N-[4-[4-hydroxy-4-[[3-oxo-5-(trifluoromethyl)-1,2-dihydropyrazol-4-yl]methyl]piperidine-1-carbonyl]phenyl]-1,2-dihydroquinoxaline-5-sulfonamide
CID 90447746
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridine-8-sulfonamide
CID 90447640
[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone
CID 144699641
N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 144699523
N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 140701366

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide (CID 146582977) is N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide is CC1C=c2scnc2=C(S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)(CC(C)(F)F)CC3)cc2)C1.
What is the InChIKey of N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide?
The InChIKey is XBROJTZXZAGSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4S2/c1-15-11-18-20(26-14-33-18)19(12-15)34(31,32)27-17-5-3-16(4-6-17)21(29)28-9-7-23(30,8-10-28)13-22(2,24)25/h3-6,11,14-15,27,30H,7-10,12-13H2,1-2H3.
What are the key properties of N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide has a molecular weight of 511.62 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,2-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-6-methyl-5,6-dihydro-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 146582977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).