[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

C22H25FN2O3S2 — CID 27693344

IUPAC[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESC[C@@H]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2S1
InChIInChI=1S/C22H25FN2O3S2/c1-16-12-14-25(20-6-2-3-7-21(20)29-16)22(26)17-5-4-13-24(15-17)30(27,28)19-10-8-18(23)9-11-19/h2-3,6-11,16-17H,4-5,12-15H2,1H3/t16-,17+/m1/s1
InChIKeyHXVWLFYLERRWON-SJORKVTESA-N
MW448.59 g/mol
LogP4.14
Rot. Bonds3

About [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (PubChem CID 27693344) has the molecular formula C22H25FN2O3S2 and a molecular weight of 448.59 g/mol. Its IUPAC name is [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
PubChem CID27693344
Molecular FormulaC22H25FN2O3S2
Molecular Weight448.59 g/mol
Exact Mass448.13
IUPAC Name[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESC[C@@H]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2S1
InChIInChI=1S/C22H25FN2O3S2/c1-16-12-14-25(20-6-2-3-7-21(20)29-16)22(26)17-5-4-13-24(15-17)30(27,28)19-10-8-18(23)9-11-19/h2-3,6-11,16-17H,4-5,12-15H2,1H3/t16-,17+/m1/s1
InChIKeyHXVWLFYLERRWON-SJORKVTESA-N
XLogP4.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 46523848
2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100800305
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
methyl (2R)-4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125048331
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26687371
[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 39894254
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 133168267
[1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55406673
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400137
2,3-dihydroindol-1-yl-[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1445023

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The IUPAC name of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (CID 27693344) is [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.
What is the SMILES notation for [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The canonical SMILES for [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is C[C@@H]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2S1.
What is the InChIKey of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The InChIKey is HXVWLFYLERRWON-SJORKVTESA-N. The full InChI is InChI=1S/C22H25FN2O3S2/c1-16-12-14-25(20-6-2-3-7-21(20)29-16)22(26)17-5-4-13-24(15-17)30(27,28)19-10-8-18(23)9-11-19/h2-3,6-11,16-17H,4-5,12-15H2,1H3/t16-,17+/m1/s1.
What are the key properties of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone has a molecular weight of 448.59 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is sourced from PubChem (CID 27693344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).