8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

C17H22N2O4S2 — CID 91909779

IUPAC8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CS(=O)C2(CCN(S(=O)(=O)c3ccccc3)CC2)N1CC1CC1
InChIInChI=1S/C17H22N2O4S2/c20-16-13-24(21)17(19(16)12-14-6-7-14)8-10-18(11-9-17)25(22,23)15-4-2-1-3-5-15/h1-5,14H,6-13H2
InChIKeyCJKLFFUGBRHMJZ-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.17
Rot. Bonds4

About 8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91909779) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91909779
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Name8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CS(=O)C2(CCN(S(=O)(=O)c3ccccc3)CC2)N1CC1CC1
InChIInChI=1S/C17H22N2O4S2/c20-16-13-24(21)17(19(16)12-14-6-7-14)8-10-18(11-9-17)25(22,23)15-4-2-1-3-5-15/h1-5,14H,6-13H2
InChIKeyCJKLFFUGBRHMJZ-UHFFFAOYSA-N
XLogP1.17
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91909779) is 8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is O=C1CS(=O)C2(CCN(S(=O)(=O)c3ccccc3)CC2)N1CC1CC1.
What is the InChIKey of 8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is CJKLFFUGBRHMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c20-16-13-24(21)17(19(16)12-14-6-7-14)8-10-18(11-9-17)25(22,23)15-4-2-1-3-5-15/h1-5,14H,6-13H2.
What are the key properties of 8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 382.51 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-4-(cyclopropylmethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91909779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).