2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one

C18H30N4O3S — CID 72843860

IUPAC2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(S(=O)(=O)c3cnn(C)c3)C2)CCC1=O
InChIInChI=1S/C18H30N4O3S/c1-15(2)6-10-21-13-18(8-5-17(21)23)7-4-9-22(14-18)26(24,25)16-11-19-20(3)12-16/h11-12,15H,4-10,13-14H2,1-3H3
InChIKeyCWMPGJZVHAVPNP-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.86
Rot. Bonds5

About 2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72843860) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72843860
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(S(=O)(=O)c3cnn(C)c3)C2)CCC1=O
InChIInChI=1S/C18H30N4O3S/c1-15(2)6-10-21-13-18(8-5-17(21)23)7-4-9-22(14-18)26(24,25)16-11-19-20(3)12-16/h11-12,15H,4-10,13-14H2,1-3H3
InChIKeyCWMPGJZVHAVPNP-UHFFFAOYSA-N
XLogP1.86
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one (CID 72843860) is 2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one is CC(C)CCN1CC2(CCCN(S(=O)(=O)c3cnn(C)c3)C2)CCC1=O.
What is the InChIKey of 2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is CWMPGJZVHAVPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-15(2)6-10-21-13-18(8-5-17(21)23)7-4-9-22(14-18)26(24,25)16-11-19-20(3)12-16/h11-12,15H,4-10,13-14H2,1-3H3.
What are the key properties of 2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 382.53 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72843860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).