8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

C23H30N2O3S — CID 69434596

IUPAC8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESCCCc1ccc(S(=O)(=O)N2CCC(N3COCc4cccc(C)c43)CC2)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-5-19-8-10-22(11-9-19)29(26,27)24-14-12-21(13-15-24)25-17-28-16-20-7-4-6-18(2)23(20)25/h4,6-11,21H,3,5,12-17H2,1-2H3
InChIKeyGTZUZIXRBICJLE-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.09
Rot. Bonds5

About 8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (PubChem CID 69434596) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
PubChem CID69434596
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESCCCc1ccc(S(=O)(=O)N2CCC(N3COCc4cccc(C)c43)CC2)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-5-19-8-10-22(11-9-19)29(26,27)24-14-12-21(13-15-24)25-17-28-16-20-7-4-6-18(2)23(20)25/h4,6-11,21H,3,5,12-17H2,1-2H3
InChIKeyGTZUZIXRBICJLE-UHFFFAOYSA-N
XLogP4.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
CID 91246890
1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
CID 142998494
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
4-(benzenesulfonyl)-1-(4-propylphenyl)sulfonylpiperidine
CID 90589463
1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53004248
8-methoxy-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-2,4-dihydro-3,1-benzoxazine
CID 69438190
1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69442939
CID 89244969
CID 89244969
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
7-methyl-3-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 46089981
1-[(3R)-oxolan-3-yl]-4-(4-propylphenyl)sulfonylpiperazine
CID 97098948
[4-(4-propylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 62204890

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The IUPAC name of 8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (CID 69434596) is 8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.
What is the SMILES notation for 8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The canonical SMILES for 8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is CCCc1ccc(S(=O)(=O)N2CCC(N3COCc4cccc(C)c43)CC2)cc1.
What is the InChIKey of 8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The InChIKey is GTZUZIXRBICJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-3-5-19-8-10-22(11-9-19)29(26,27)24-14-12-21(13-15-24)25-17-28-16-20-7-4-6-18(2)23(20)25/h4,6-11,21H,3,5,12-17H2,1-2H3.
What are the key properties of 8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine has a molecular weight of 414.57 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is sourced from PubChem (CID 69434596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).