(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H28FN3O5S — CID 100800312

IUPAC(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1
InChIInChI=1S/C28H28FN3O5S/c29-22-12-14-23(15-13-22)38(35,36)31-16-6-9-21(18-31)28(34)32-19-26(37-25-11-5-4-10-24(25)32)27(33)30-17-20-7-2-1-3-8-20/h1-5,7-8,10-15,21,26H,6,9,16-19H2,(H,30,33)/t21-,26+/m1/s1
InChIKeyOMWDQLISFJCOSX-RLWLMLJZSA-N
MW537.61 g/mol
LogP3.34
Rot. Bonds6

About (2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100800312) has the molecular formula C28H28FN3O5S and a molecular weight of 537.61 g/mol. Its IUPAC name is (2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100800312
Molecular FormulaC28H28FN3O5S
Molecular Weight537.61 g/mol
Exact Mass537.17
IUPAC Name(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1
InChIInChI=1S/C28H28FN3O5S/c29-22-12-14-23(15-13-22)38(35,36)31-16-6-9-21(18-31)28(34)32-19-26(37-25-11-5-4-10-24(25)32)27(33)30-17-20-7-2-1-3-8-20/h1-5,7-8,10-15,21,26H,6,9,16-19H2,(H,30,33)/t21-,26+/m1/s1
InChIKeyOMWDQLISFJCOSX-RLWLMLJZSA-N
XLogP3.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048255
methyl (2R)-4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125048331
(2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800668
(2S)-4-[(3S)-1-naphthalen-2-ylsulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050607
N-benzyl-4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159756
(2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061905
(2S)-N-benzyl-4-[(3R)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100777334
(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41062304
2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100800305
N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133163553
methyl (2R)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800661
methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125049670

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100800312) is (2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1.
What is the InChIKey of (2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OMWDQLISFJCOSX-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c29-22-12-14-23(15-13-22)38(35,36)31-16-6-9-21(18-31)28(34)32-19-26(37-25-11-5-4-10-24(25)32)27(33)30-17-20-7-2-1-3-8-20/h1-5,7-8,10-15,21,26H,6,9,16-19H2,(H,30,33)/t21-,26+/m1/s1.
What are the key properties of (2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100800312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).