9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one

C17H26N2O3S2 — CID 72882509

IUPAC9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CCC(=O)N(C(C)C)C3)CC2)s1
InChIInChI=1S/C17H26N2O3S2/c1-13(2)19-12-17(7-6-15(19)20)8-10-18(11-9-17)24(21,22)16-5-4-14(3)23-16/h4-5,13H,6-12H2,1-3H3
InChIKeyPJOUNANXDALTEQ-UHFFFAOYSA-N
MW370.54 g/mol
LogP2.86
Rot. Bonds3

About 9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one

9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72882509) has the molecular formula C17H26N2O3S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72882509
Molecular FormulaC17H26N2O3S2
Molecular Weight370.54 g/mol
Exact Mass370.14
IUPAC Name9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CCC(=O)N(C(C)C)C3)CC2)s1
InChIInChI=1S/C17H26N2O3S2/c1-13(2)19-12-17(7-6-15(19)20)8-10-18(11-9-17)24(21,22)16-5-4-14(3)23-16/h4-5,13H,6-12H2,1-3H3
InChIKeyPJOUNANXDALTEQ-UHFFFAOYSA-N
XLogP2.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one (CID 72882509) is 9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one is Cc1ccc(S(=O)(=O)N2CCC3(CCC(=O)N(C(C)C)C3)CC2)s1.
What is the InChIKey of 9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PJOUNANXDALTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S2/c1-13(2)19-12-17(7-6-15(19)20)8-10-18(11-9-17)24(21,22)16-5-4-14(3)23-16/h4-5,13H,6-12H2,1-3H3.
What are the key properties of 9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one?
9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 370.54 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methylthiophen-2-yl)sulfonyl-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72882509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).