(3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one

C18H30N4O3S — CID 95832113

IUPAC(3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one
SMILESCCn1cc(S(=O)(=O)N2CCC([C@@H]3CCCCN(C)C3=O)CC2)c(C)n1
InChIInChI=1S/C18H30N4O3S/c1-4-21-13-17(14(2)19-21)26(24,25)22-11-8-15(9-12-22)16-7-5-6-10-20(3)18(16)23/h13,15-16H,4-12H2,1-3H3/t16-/m0/s1
InChIKeyZWXCZSAHWOVPLD-INIZCTEOSA-N
MW382.53 g/mol
LogP1.87
Rot. Bonds4

About (3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one

(3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one (PubChem CID 95832113) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is (3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one.

Molecular Properties

Compound Name(3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one
PubChem CID95832113
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name(3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one
SMILESCCn1cc(S(=O)(=O)N2CCC([C@@H]3CCCCN(C)C3=O)CC2)c(C)n1
InChIInChI=1S/C18H30N4O3S/c1-4-21-13-17(14(2)19-21)26(24,25)22-11-8-15(9-12-22)16-7-5-6-10-20(3)18(16)23/h13,15-16H,4-12H2,1-3H3/t16-/m0/s1
InChIKeyZWXCZSAHWOVPLD-INIZCTEOSA-N
XLogP1.87
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one?
The IUPAC name of (3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one (CID 95832113) is (3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one.
What is the SMILES notation for (3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one?
The canonical SMILES for (3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one is CCn1cc(S(=O)(=O)N2CCC([C@@H]3CCCCN(C)C3=O)CC2)c(C)n1.
What is the InChIKey of (3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one?
The InChIKey is ZWXCZSAHWOVPLD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-4-21-13-17(14(2)19-21)26(24,25)22-11-8-15(9-12-22)16-7-5-6-10-20(3)18(16)23/h13,15-16H,4-12H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one?
(3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one has a molecular weight of 382.53 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1-methylazepan-2-one is sourced from PubChem (CID 95832113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).