[4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C32H47N5O3S — CID 25230771

About [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 25230771) has the molecular formula C32H47N5O3S and a molecular weight of 581.83 g/mol. Its IUPAC name is [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• PubChem CID: 25230771
• Molecular Formula: C32H47N5O3S
• Molecular Weight: 581.83 g/mol
• Exact Mass: 581.34
• IUPAC Name: [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• SMILES: CCCCC1CN(S(=O)(=O)c2ccccc2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C32H47N5O3S/c1-5-6-10-27-23-37(41(39,40)28-11-8-7-9-12-28)22-17-32(27)15-20-36(21-16-32)31(4)13-18-35(19-14-31)30(38)29-25(2)33-24-34-26(29)3/h7-9,11-12,24,27H,5-6,10,13-23H2,1-4H3
• InChIKey: JWEYWQITSUWJQD-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 86.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.83
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The IUPAC name of [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 25230771) is [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

What is the SMILES notation for [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The canonical SMILES for [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is CCCCC1CN(S(=O)(=O)c2ccccc2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

What is the InChIKey of [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The InChIKey is JWEYWQITSUWJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O3S/c1-5-6-10-27-23-37(41(39,40)28-11-8-7-9-12-28)22-17-32(27)15-20-36(21-16-32)31(4)13-18-35(19-14-31)30(38)29-25(2)33-24-34-26(29)3/h7-9,11-12,24,27H,5-6,10,13-23H2,1-4H3.

What are the key properties of [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

[4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 581.83 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(benzenesulfonyl)-5-butyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 25230771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).