4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide

C31H48N6O5S — CID 58715363

IUPAC4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)CCO)cc3)c1C)CC2
InChIInChI=1S/C31H48N6O5S/c1-7-8-15-36-29(39)28(20-22(2)3)32-30(40)31(36)13-16-35(17-14-31)21-27-23(4)33-37(24(27)5)25-9-11-26(12-10-25)43(41,42)34(6)18-19-38/h9-12,22,28,38H,7-8,13-21H2,1-6H3,(H,32,40)/t28-/m0/s1
InChIKeyRSUMBZLARIQHHJ-NDEPHWFRSA-N
MW616.83 g/mol
LogP2.61
Rot. Bonds12

About 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide

4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (PubChem CID 58715363) has the molecular formula C31H48N6O5S and a molecular weight of 616.83 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
PubChem CID58715363
Molecular FormulaC31H48N6O5S
Molecular Weight616.83 g/mol
Exact Mass616.34
IUPAC Name4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)CCO)cc3)c1C)CC2
InChIInChI=1S/C31H48N6O5S/c1-7-8-15-36-29(39)28(20-22(2)3)32-30(40)31(36)13-16-35(17-14-31)21-27-23(4)33-37(24(27)5)25-9-11-26(12-10-25)43(41,42)34(6)18-19-38/h9-12,22,28,38H,7-8,13-21H2,1-6H3,(H,32,40)/t28-/m0/s1
InChIKeyRSUMBZLARIQHHJ-NDEPHWFRSA-N
XLogP2.61
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.83
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (CID 58715363) is 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N(C)CCO)cc3)c1C)CC2.
What is the InChIKey of 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is RSUMBZLARIQHHJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H48N6O5S/c1-7-8-15-36-29(39)28(20-22(2)3)32-30(40)31(36)13-16-35(17-14-31)21-27-23(4)33-37(24(27)5)25-9-11-26(12-10-25)43(41,42)34(6)18-19-38/h9-12,22,28,38H,7-8,13-21H2,1-6H3,(H,32,40)/t28-/m0/s1.
What are the key properties of 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 616.83 g/mol, XLogP of 2.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 58715363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).