N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide

C25H22FN3O3S2 — CID 41184498

IUPACN-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C25H22FN3O3S2/c26-19-9-13-21(14-10-19)34(31,32)28-20-11-7-17(8-12-20)25(30)29-15-3-4-18(16-29)24-27-22-5-1-2-6-23(22)33-24/h1-2,5-14,18,28H,3-4,15-16H2/t18-/m1/s1
InChIKeyPGKHYTBXJXRABD-GOSISDBHSA-N
MW495.60 g/mol
LogP5.26
Rot. Bonds5

About N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide

N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 41184498) has the molecular formula C25H22FN3O3S2 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID41184498
Molecular FormulaC25H22FN3O3S2
Molecular Weight495.60 g/mol
Exact Mass495.11
IUPAC NameN-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C25H22FN3O3S2/c26-19-9-13-21(14-10-19)34(31,32)28-20-11-7-17(8-12-20)25(30)29-15-3-4-18(16-29)24-27-22-5-1-2-6-23(22)33-24/h1-2,5-14,18,28H,3-4,15-16H2/t18-/m1/s1
InChIKeyPGKHYTBXJXRABD-GOSISDBHSA-N
XLogP5.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643
N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40973540
3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 9232722
3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 9232715
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]urea
CID 9223949
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 16857612
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 8623869
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide (CID 41184498) is N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide is O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is PGKHYTBXJXRABD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22FN3O3S2/c26-19-9-13-21(14-10-19)34(31,32)28-20-11-7-17(8-12-20)25(30)29-15-3-4-18(16-29)24-27-22-5-1-2-6-23(22)33-24/h1-2,5-14,18,28H,3-4,15-16H2/t18-/m1/s1.
What are the key properties of N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide?
N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 495.60 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 41184498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).