N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide

C29H35N3O4S — CID 164615855

IUPACN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCOc4ccc(CC(C)C)cc43)cc2)nc1
InChIInChI=1S/C29H35N3O4S/c1-4-37(34,35)26-11-10-25(30-20-26)19-31-29(33)24-8-5-22(6-9-24)13-14-32-15-16-36-28-12-7-23(17-21(2)3)18-27(28)32/h5-12,18,20-21H,4,13-17,19H2,1-3H3,(H,31,33)
InChIKeyVGILPXWBHXZBLE-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.45
Rot. Bonds10

About N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide (PubChem CID 164615855) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide
PubChem CID164615855
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCOc4ccc(CC(C)C)cc43)cc2)nc1
InChIInChI=1S/C29H35N3O4S/c1-4-37(34,35)26-11-10-25(30-20-26)19-31-29(33)24-8-5-22(6-9-24)13-14-32-15-16-36-28-12-7-23(17-21(2)3)18-27(28)32/h5-12,18,20-21H,4,13-17,19H2,1-3H3,(H,31,33)
InChIKeyVGILPXWBHXZBLE-UHFFFAOYSA-N
XLogP4.45
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide?
The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide (CID 164615855) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide.
What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide?
The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCOc4ccc(CC(C)C)cc43)cc2)nc1.
What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide?
The InChIKey is VGILPXWBHXZBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-4-37(34,35)26-11-10-25(30-20-26)19-31-29(33)24-8-5-22(6-9-24)13-14-32-15-16-36-28-12-7-23(17-21(2)3)18-27(28)32/h5-12,18,20-21H,4,13-17,19H2,1-3H3,(H,31,33).
What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide?
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide has a molecular weight of 521.68 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide is sourced from PubChem (CID 164615855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).