(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone

C15H19ClN2O4S — CID 43918707

IUPAC(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone
SMILESCS(=O)(=O)N1CC(C(=O)N2CCCCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C15H19ClN2O4S/c1-23(20,21)18-10-14(15(19)17-7-3-2-4-8-17)22-13-6-5-11(16)9-12(13)18/h5-6,9,14H,2-4,7-8,10H2,1H3
InChIKeyGADQZUOOBCVLTM-UHFFFAOYSA-N
MW358.85 g/mol
LogP1.88
Rot. Bonds2

About (6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone

(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone (PubChem CID 43918707) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is (6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone
PubChem CID43918707
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone
SMILESCS(=O)(=O)N1CC(C(=O)N2CCCCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C15H19ClN2O4S/c1-23(20,21)18-10-14(15(19)17-7-3-2-4-8-17)22-13-6-5-11(16)9-12(13)18/h5-6,9,14H,2-4,7-8,10H2,1H3
InChIKeyGADQZUOOBCVLTM-UHFFFAOYSA-N
XLogP1.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 93490178
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 28634225
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 93491702
(2R)-6-chloro-N-cyclohexyl-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94025956
6-chloro-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 3370714
(2S)-6-chloro-4-methylsulfonyl-N-(3-piperidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672811
(2R)-N-tert-butyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28631176
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
(2R)-6-chloro-N-(1-methylpiperidin-4-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99131484
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone?
The IUPAC name of (6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone (CID 43918707) is (6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone is CS(=O)(=O)N1CC(C(=O)N2CCCCC2)Oc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone?
The InChIKey is GADQZUOOBCVLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c1-23(20,21)18-10-14(15(19)17-7-3-2-4-8-17)22-13-6-5-11(16)9-12(13)18/h5-6,9,14H,2-4,7-8,10H2,1H3.
What are the key properties of (6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone?
(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone has a molecular weight of 358.85 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 43918707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).