N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide

C34H37N5O3S — CID 10393717

IUPACN-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide
SMILESCCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H37N5O3S/c1-5-21-38(32(27-13-9-7-10-14-27)34(40)37-43(41,42)29-15-11-8-12-16-29)28-19-17-26(18-20-28)23-39-30(6-2)36-31-24(3)22-25(4)35-33(31)39/h7-20,22,32H,5-6,21,23H2,1-4H3,(H,37,40)
InChIKeyBUTJAOBQRVRNMR-UHFFFAOYSA-N
MW595.77 g/mol
LogP6.12
Rot. Bonds11

About N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide

N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide (PubChem CID 10393717) has the molecular formula C34H37N5O3S and a molecular weight of 595.77 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide
PubChem CID10393717
Molecular FormulaC34H37N5O3S
Molecular Weight595.77 g/mol
Exact Mass595.26
IUPAC NameN-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide
SMILESCCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H37N5O3S/c1-5-21-38(32(27-13-9-7-10-14-27)34(40)37-43(41,42)29-15-11-8-12-16-29)28-19-17-26(18-20-28)23-39-30(6-2)36-31-24(3)22-25(4)35-33(31)39/h7-20,22,32H,5-6,21,23H2,1-4H3,(H,37,40)
InChIKeyBUTJAOBQRVRNMR-UHFFFAOYSA-N
XLogP6.12
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide?
The IUPAC name of N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide (CID 10393717) is N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide is CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide?
The InChIKey is BUTJAOBQRVRNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O3S/c1-5-21-38(32(27-13-9-7-10-14-27)34(40)37-43(41,42)29-15-11-8-12-16-29)28-19-17-26(18-20-28)23-39-30(6-2)36-31-24(3)22-25(4)35-33(31)39/h7-20,22,32H,5-6,21,23H2,1-4H3,(H,37,40).
What are the key properties of N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide?
N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide has a molecular weight of 595.77 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylanilino]-2-phenylacetamide is sourced from PubChem (CID 10393717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).