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

C28H32ClN3O5S — CID 164621358

IUPAC3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCOc4ccc(OC(C)C)cc43)c(Cl)c2)nc1
InChIInChI=1S/C28H32ClN3O5S/c1-4-38(34,35)24-9-7-22(30-18-24)17-31-28(33)21-6-5-20(25(29)15-21)11-12-32-13-14-36-27-10-8-23(16-26(27)32)37-19(2)3/h5-10,15-16,18-19H,4,11-14,17H2,1-3H3,(H,31,33)
InChIKeyJUOFOYJJKHPBHU-UHFFFAOYSA-N
MW558.10 g/mol
LogP4.69
Rot. Bonds10

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

3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide (PubChem CID 164621358) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is 3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide
PubChem CID164621358
Molecular FormulaC28H32ClN3O5S
Molecular Weight558.10 g/mol
Exact Mass557.18
IUPAC Name3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCOc4ccc(OC(C)C)cc43)c(Cl)c2)nc1
InChIInChI=1S/C28H32ClN3O5S/c1-4-38(34,35)24-9-7-22(30-18-24)17-31-28(33)21-6-5-20(25(29)15-21)11-12-32-13-14-36-27-10-8-23(16-26(27)32)37-19(2)3/h5-10,15-16,18-19H,4,11-14,17H2,1-3H3,(H,31,33)
InChIKeyJUOFOYJJKHPBHU-UHFFFAOYSA-N
XLogP4.69
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.10
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
CID 164619540
N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide
CID 164614624
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide
CID 164615855
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide
CID 164621679
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
CID 164622834
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide
CID 164628828
(6-Chloro-4-((2,5-diethoxyphenyl)amino)quinolin-3-yl)(thiomorpholino)methanone
CID 45498746
[2-Chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 59634777
[3-Chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 59634921
4-(3-ethoxyphenyl)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254036

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?
The IUPAC name of 3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide (CID 164621358) is 3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCOc4ccc(OC(C)C)cc43)c(Cl)c2)nc1.
What is the InChIKey of 3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?
The InChIKey is JUOFOYJJKHPBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-4-38(34,35)24-9-7-22(30-18-24)17-31-28(33)21-6-5-20(25(29)15-21)11-12-32-13-14-36-27-10-8-23(16-26(27)32)37-19(2)3/h5-10,15-16,18-19H,4,11-14,17H2,1-3H3,(H,31,33).
What are the key properties of 3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide?
3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide has a molecular weight of 558.10 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(6-propan-2-yloxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]benzamide is sourced from PubChem (CID 164621358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).