N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide

C31H46N6O4S — CID 54586977

IUPACN-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide
SMILESCCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncnc4[nH]cc(C)c34)CC2)C1)S(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C31H46N6O4S/c1-5-41-17-16-37(42(39,40)28-23(2)8-6-9-24(28)3)20-26(38)19-35-13-7-10-31(21-35)11-14-36(15-12-31)30-27-25(4)18-32-29(27)33-22-34-30/h6,8-9,18,22,26,38H,5,7,10-17,19-21H2,1-4H3,(H,32,33,34)/t26-/m0/s1
InChIKeyODFPLSCCVBAEFC-SANMLTNESA-N
MW598.81 g/mol
LogP3.65
Rot. Bonds11

About N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide

N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide (PubChem CID 54586977) has the molecular formula C31H46N6O4S and a molecular weight of 598.81 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide
PubChem CID54586977
Molecular FormulaC31H46N6O4S
Molecular Weight598.81 g/mol
Exact Mass598.33
IUPAC NameN-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide
SMILESCCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncnc4[nH]cc(C)c34)CC2)C1)S(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C31H46N6O4S/c1-5-41-17-16-37(42(39,40)28-23(2)8-6-9-24(28)3)20-26(38)19-35-13-7-10-31(21-35)11-14-36(15-12-31)30-27-25(4)18-32-29(27)33-22-34-30/h6,8-9,18,22,26,38H,5,7,10-17,19-21H2,1-4H3,(H,32,33,34)/t26-/m0/s1
InChIKeyODFPLSCCVBAEFC-SANMLTNESA-N
XLogP3.65
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.81
LogP ≤ 53.65
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-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-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-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide (CID 54586977) is N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide is CCOCCN(C[C@@H](O)CN1CCCC2(CCN(c3ncnc4[nH]cc(C)c34)CC2)C1)S(=O)(=O)c1c(C)cccc1C.
What is the InChIKey of N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide?
The InChIKey is ODFPLSCCVBAEFC-SANMLTNESA-N. The full InChI is InChI=1S/C31H46N6O4S/c1-5-41-17-16-37(42(39,40)28-23(2)8-6-9-24(28)3)20-26(38)19-35-13-7-10-31(21-35)11-14-36(15-12-31)30-27-25(4)18-32-29(27)33-22-34-30/h6,8-9,18,22,26,38H,5,7,10-17,19-21H2,1-4H3,(H,32,33,34)/t26-/m0/s1.
What are the key properties of N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide?
N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide has a molecular weight of 598.81 g/mol, XLogP of 3.65, 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-[9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl]propyl]-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 54586977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).