3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide

C19H27N3O5S — CID 42287476

IUPAC3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESCS(=O)(=O)N1CCC(Oc2cccc(C(=O)N[C@H]3CCCCNC3=O)c2)CC1
InChIInChI=1S/C19H27N3O5S/c1-28(25,26)22-11-8-15(9-12-22)27-16-6-4-5-14(13-16)18(23)21-17-7-2-3-10-20-19(17)24/h4-6,13,15,17H,2-3,7-12H2,1H3,(H,20,24)(H,21,23)/t17-/m0/s1
InChIKeyVCQONVJMWJWPAU-KRWDZBQOSA-N
MW409.51 g/mol
LogP0.89
Rot. Bonds5

About 3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide

3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide (PubChem CID 42287476) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide.

Molecular Properties

Compound Name3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
PubChem CID42287476
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
SMILESCS(=O)(=O)N1CCC(Oc2cccc(C(=O)N[C@H]3CCCCNC3=O)c2)CC1
InChIInChI=1S/C19H27N3O5S/c1-28(25,26)22-11-8-15(9-12-22)27-16-6-4-5-14(13-16)18(23)21-17-7-2-3-10-20-19(17)24/h4-6,13,15,17H,2-3,7-12H2,1H3,(H,20,24)(H,21,23)/t17-/m0/s1
InChIKeyVCQONVJMWJWPAU-KRWDZBQOSA-N
XLogP0.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The IUPAC name of 3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide (CID 42287476) is 3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide.
What is the SMILES notation for 3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The canonical SMILES for 3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide is CS(=O)(=O)N1CCC(Oc2cccc(C(=O)N[C@H]3CCCCNC3=O)c2)CC1.
What is the InChIKey of 3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide?
The InChIKey is VCQONVJMWJWPAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-28(25,26)22-11-8-15(9-12-22)27-16-6-4-5-14(13-16)18(23)21-17-7-2-3-10-20-19(17)24/h4-6,13,15,17H,2-3,7-12H2,1H3,(H,20,24)(H,21,23)/t17-/m0/s1.
What are the key properties of 3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide?
3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide has a molecular weight of 409.51 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide is sourced from PubChem (CID 42287476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).