4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide

C29H35N5O4S — CID 10875305

IUPAC4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide
SMILESCCOC[C@H](CC(C)C)N(C(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C29H35N5O4S/c1-5-38-19-25(16-20(2)3)34(29(35)23-8-10-24(30)11-9-23)39(36,37)26-12-6-22(7-13-26)18-33-21(4)32-27-17-31-15-14-28(27)33/h6-15,17,20,25H,5,16,18-19,30H2,1-4H3/t25-/m0/s1
InChIKeyXEBCRNACUABGQF-VWLOTQADSA-N
MW549.70 g/mol
LogP4.65
Rot. Bonds11

About 4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide

4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide (PubChem CID 10875305) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide
PubChem CID10875305
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Name4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide
SMILESCCOC[C@H](CC(C)C)N(C(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C29H35N5O4S/c1-5-38-19-25(16-20(2)3)34(29(35)23-8-10-24(30)11-9-23)39(36,37)26-12-6-22(7-13-26)18-33-21(4)32-27-17-31-15-14-28(27)33/h6-15,17,20,25H,5,16,18-19,30H2,1-4H3/t25-/m0/s1
InChIKeyXEBCRNACUABGQF-VWLOTQADSA-N
XLogP4.65
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide?
The IUPAC name of 4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide (CID 10875305) is 4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide?
The canonical SMILES for 4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide is CCOC[C@H](CC(C)C)N(C(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of 4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide?
The InChIKey is XEBCRNACUABGQF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-5-38-19-25(16-20(2)3)34(29(35)23-8-10-24(30)11-9-23)39(36,37)26-12-6-22(7-13-26)18-33-21(4)32-27-17-31-15-14-28(27)33/h6-15,17,20,25H,5,16,18-19,30H2,1-4H3/t25-/m0/s1.
What are the key properties of 4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide?
4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide has a molecular weight of 549.70 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 10875305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).