N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide

C30H44N6O4S — CID 54584089

IUPACN-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide
SMILESCCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncnc4[nH]cc(C)c34)C2)C1)S(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C30H44N6O4S/c1-5-40-15-14-36(41(38,39)27-22(2)8-6-9-23(27)3)18-25(37)17-34-12-7-10-30(19-34)11-13-35(20-30)29-26-24(4)16-31-28(26)32-21-33-29/h6,8-9,16,21,25,37H,5,7,10-15,17-20H2,1-4H3,(H,31,32,33)/t25-,30?/m0/s1
InChIKeyDXSLUHIZCAMHTD-SUHMBNCMSA-N
MW584.79 g/mol
LogP3.26
Rot. Bonds11

About N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide

N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide (PubChem CID 54584089) has the molecular formula C30H44N6O4S and a molecular weight of 584.79 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide
PubChem CID54584089
Molecular FormulaC30H44N6O4S
Molecular Weight584.79 g/mol
Exact Mass584.31
IUPAC NameN-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide
SMILESCCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncnc4[nH]cc(C)c34)C2)C1)S(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C30H44N6O4S/c1-5-40-15-14-36(41(38,39)27-22(2)8-6-9-23(27)3)18-25(37)17-34-12-7-10-30(19-34)11-13-35(20-30)29-26-24(4)16-31-28(26)32-21-33-29/h6,8-9,16,21,25,37H,5,7,10-15,17-20H2,1-4H3,(H,31,32,33)/t25-,30?/m0/s1
InChIKeyDXSLUHIZCAMHTD-SUHMBNCMSA-N
XLogP3.26
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.79
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide (CID 54584089) is N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide is CCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncnc4[nH]cc(C)c34)C2)C1)S(=O)(=O)c1c(C)cccc1C.
What is the InChIKey of N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide?
The InChIKey is DXSLUHIZCAMHTD-SUHMBNCMSA-N. The full InChI is InChI=1S/C30H44N6O4S/c1-5-40-15-14-36(41(38,39)27-22(2)8-6-9-23(27)3)18-25(37)17-34-12-7-10-30(19-34)11-13-35(20-30)29-26-24(4)16-31-28(26)32-21-33-29/h6,8-9,16,21,25,37H,5,7,10-15,17-20H2,1-4H3,(H,31,32,33)/t25-,30?/m0/s1.
What are the key properties of N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide?
N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide has a molecular weight of 584.79 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[4.5]decan-9-yl]propyl]-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 54584089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).