4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H29N3O4S — CID 132660185

IUPAC4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(C(=O)NCCC2CCN(C)CC2)Oc2ccccc21
InChIInChI=1S/C19H29N3O4S/c1-3-27(24,25)22-14-18(26-17-7-5-4-6-16(17)22)19(23)20-11-8-15-9-12-21(2)13-10-15/h4-7,15,18H,3,8-14H2,1-2H3,(H,20,23)
InChIKeyBEVPYFJCRQHYJD-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.45
Rot. Bonds6

About 4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 132660185) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID132660185
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(C(=O)NCCC2CCN(C)CC2)Oc2ccccc21
InChIInChI=1S/C19H29N3O4S/c1-3-27(24,25)22-14-18(26-17-7-5-4-6-16(17)22)19(23)20-11-8-15-9-12-21(2)13-10-15/h4-7,15,18H,3,8-14H2,1-2H3,(H,20,23)
InChIKeyBEVPYFJCRQHYJD-UHFFFAOYSA-N
XLogP1.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 50947908
4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133164421
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080811
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076327
N-(1-methylpiperidin-4-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 50875484
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
(2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057302
N-[(2-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916114
4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282988
N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283035
(2S)-N-[3-(azepan-1-yl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30382796
(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100507831

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 132660185) is 4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1CC(C(=O)NCCC2CCN(C)CC2)Oc2ccccc21.
What is the InChIKey of 4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BEVPYFJCRQHYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-3-27(24,25)22-14-18(26-17-7-5-4-6-16(17)22)19(23)20-11-8-15-9-12-21(2)13-10-15/h4-7,15,18H,3,8-14H2,1-2H3,(H,20,23).
What are the key properties of 4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 132660185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).