2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine

C16H24N2O3S — CID 82098784

IUPAC2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)NCC(C)(C)O3)C1
InChIInChI=1S/C16H24N2O3S/c1-12-5-4-8-18(10-12)22(19,20)13-6-7-15-14(9-13)17-11-16(2,3)21-15/h6-7,9,12,17H,4-5,8,10-11H2,1-3H3
InChIKeyHIBVFADAQQHHLD-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.69
Rot. Bonds2

About 2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine

2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine (PubChem CID 82098784) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine
PubChem CID82098784
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)NCC(C)(C)O3)C1
InChIInChI=1S/C16H24N2O3S/c1-12-5-4-8-18(10-12)22(19,20)13-6-7-15-14(9-13)17-11-16(2,3)21-15/h6-7,9,12,17H,4-5,8,10-11H2,1-3H3
InChIKeyHIBVFADAQQHHLD-UHFFFAOYSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 46962903
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927696
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 20866159
2-chloro-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43095930
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline
CID 170459184
3-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43235652

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine?
The IUPAC name of 2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine (CID 82098784) is 2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine?
The canonical SMILES for 2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine is CC1CCCN(S(=O)(=O)c2ccc3c(c2)NCC(C)(C)O3)C1.
What is the InChIKey of 2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine?
The InChIKey is HIBVFADAQQHHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12-5-4-8-18(10-12)22(19,20)13-6-7-15-14(9-13)17-11-16(2,3)21-15/h6-7,9,12,17H,4-5,8,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine?
2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine has a molecular weight of 324.45 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine is sourced from PubChem (CID 82098784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).