(2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H30ClN3O5S — CID 100798876

IUPAC(2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1
InChIInChI=1S/C29H30ClN3O5S/c30-23-10-12-24(13-11-23)39(36,37)32-18-15-22(16-19-32)29(35)33-20-27(38-26-9-5-4-8-25(26)33)28(34)31-17-14-21-6-2-1-3-7-21/h1-13,22,27H,14-20H2,(H,31,34)/t27-/m0/s1
InChIKeyRGSCIYIYPBMPAO-MHZLTWQESA-N
MW568.10 g/mol
LogP3.89
Rot. Bonds7

About (2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100798876) has the molecular formula C29H30ClN3O5S and a molecular weight of 568.10 g/mol. Its IUPAC name is (2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100798876
Molecular FormulaC29H30ClN3O5S
Molecular Weight568.10 g/mol
Exact Mass567.16
IUPAC Name(2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1
InChIInChI=1S/C29H30ClN3O5S/c30-23-10-12-24(13-11-23)39(36,37)32-18-15-22(16-19-32)29(35)33-20-27(38-26-9-5-4-8-25(26)33)28(34)31-17-14-21-6-2-1-3-7-21/h1-13,22,27H,14-20H2,(H,31,34)/t27-/m0/s1
InChIKeyRGSCIYIYPBMPAO-MHZLTWQESA-N
XLogP3.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.10
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159382
(2S)-4-[1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100780375
(2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800668
(2R)-4-[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050247
(2S)-4-[(3S)-1-naphthalen-2-ylsulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050607
(2R)-4-[(3S)-1-benzylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063336
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063347
4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133158862
(2R)-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100778050
4-[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159240
(2R)-4-[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049222
(2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048255

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100798876) is (2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RGSCIYIYPBMPAO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30ClN3O5S/c30-23-10-12-24(13-11-23)39(36,37)32-18-15-22(16-19-32)29(35)33-20-27(38-26-9-5-4-8-25(26)33)28(34)31-17-14-21-6-2-1-3-7-21/h1-13,22,27H,14-20H2,(H,31,34)/t27-/m0/s1.
What are the key properties of (2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 568.10 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100798876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).