1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane

C17H34N4O4S2 — CID 53497770

IUPAC1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane
SMILESCC1CCN(S(=O)(=O)N2CCCN(S(=O)(=O)N3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C17H34N4O4S2/c1-16-4-10-20(11-5-16)26(22,23)18-8-3-9-19(15-14-18)27(24,25)21-12-6-17(2)7-13-21/h16-17H,3-15H2,1-2H3
InChIKeyZMYGXSOHTFAIAN-UHFFFAOYSA-N
MW422.62 g/mol
LogP0.95
Rot. Bonds4

About 1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane

1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane (PubChem CID 53497770) has the molecular formula C17H34N4O4S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane
PubChem CID53497770
Molecular FormulaC17H34N4O4S2
Molecular Weight422.62 g/mol
Exact Mass422.20
IUPAC Name1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane
SMILESCC1CCN(S(=O)(=O)N2CCCN(S(=O)(=O)N3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C17H34N4O4S2/c1-16-4-10-20(11-5-16)26(22,23)18-8-3-9-19(15-14-18)27(24,25)21-12-6-17(2)7-13-21/h16-17H,3-15H2,1-2H3
InChIKeyZMYGXSOHTFAIAN-UHFFFAOYSA-N
XLogP0.95
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane (CID 53497770) is 1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane is CC1CCN(S(=O)(=O)N2CCCN(S(=O)(=O)N3CCC(C)CC3)CC2)CC1.
What is the InChIKey of 1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane?
The InChIKey is ZMYGXSOHTFAIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O4S2/c1-16-4-10-20(11-5-16)26(22,23)18-8-3-9-19(15-14-18)27(24,25)21-12-6-17(2)7-13-21/h16-17H,3-15H2,1-2H3.
What are the key properties of 1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane?
1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane has a molecular weight of 422.62 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-methylpiperidin-1-yl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 53497770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).