[4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride

C23H37ClN4O4S — CID 24736494

IUPAC[4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(C(=O)N3CCOCC3)CC2)CC1.Cl
InChIInChI=1S/C23H36N4O4S.ClH/c1-32(29,30)22-6-3-2-5-20(22)19-24-11-7-21(8-12-24)25-9-4-10-26(14-13-25)23(28)27-15-17-31-18-16-27;/h2-3,5-6,21H,4,7-19H2,1H3;1H
InChIKeyFJMXZVZPNYYRTP-UHFFFAOYSA-N
MW501.09 g/mol
LogP1.94
Rot. Bonds4

About [4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride

[4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 24736494) has the molecular formula C23H37ClN4O4S and a molecular weight of 501.09 g/mol. Its IUPAC name is [4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID24736494
Molecular FormulaC23H37ClN4O4S
Molecular Weight501.09 g/mol
Exact Mass500.22
IUPAC Name[4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(C(=O)N3CCOCC3)CC2)CC1.Cl
InChIInChI=1S/C23H36N4O4S.ClH/c1-32(29,30)22-6-3-2-5-20(22)19-24-11-7-21(8-12-24)25-9-4-10-26(14-13-25)23(28)27-15-17-31-18-16-27;/h2-3,5-6,21H,4,7-19H2,1H3;1H
InChIKeyFJMXZVZPNYYRTP-UHFFFAOYSA-N
XLogP1.94
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.09
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride (CID 24736494) is [4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride is CS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(C(=O)N3CCOCC3)CC2)CC1.Cl.
What is the InChIKey of [4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is FJMXZVZPNYYRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4S.ClH/c1-32(29,30)22-6-3-2-5-20(22)19-24-11-7-21(8-12-24)25-9-4-10-26(14-13-25)23(28)27-15-17-31-18-16-27;/h2-3,5-6,21H,4,7-19H2,1H3;1H.
What are the key properties of [4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride?
[4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 501.09 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 24736494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).