1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane

C18H29N3O4S — CID 138051544

IUPAC1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane
SMILESCOc1ccccc1N1CCCN(S(=O)(=O)N2CCC(OC)CC2)CC1
InChIInChI=1S/C18H29N3O4S/c1-24-16-8-12-21(13-9-16)26(22,23)20-11-5-10-19(14-15-20)17-6-3-4-7-18(17)25-2/h3-4,6-7,16H,5,8-15H2,1-2H3
InChIKeyXCHKABQGDPLGHJ-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.56
Rot. Bonds5

About 1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane

1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane (PubChem CID 138051544) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane
PubChem CID138051544
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane
SMILESCOc1ccccc1N1CCCN(S(=O)(=O)N2CCC(OC)CC2)CC1
InChIInChI=1S/C18H29N3O4S/c1-24-16-8-12-21(13-9-16)26(22,23)20-11-5-10-19(14-15-20)17-6-3-4-7-18(17)25-2/h3-4,6-7,16H,5,8-15H2,1-2H3
InChIKeyXCHKABQGDPLGHJ-UHFFFAOYSA-N
XLogP1.56
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane (CID 138051544) is 1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane is COc1ccccc1N1CCCN(S(=O)(=O)N2CCC(OC)CC2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane?
The InChIKey is XCHKABQGDPLGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-24-16-8-12-21(13-9-16)26(22,23)20-11-5-10-19(14-15-20)17-6-3-4-7-18(17)25-2/h3-4,6-7,16H,5,8-15H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane?
1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane has a molecular weight of 383.51 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-(4-methoxypiperidin-1-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 138051544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).