N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide

C29H37N5O3S — CID 10885996

IUPACN-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
SMILESCCOC[C@H](CC(C)C)N(Cc1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C29H37N5O3S/c1-5-37-20-26(16-21(2)3)34(19-24-6-10-25(30)11-7-24)38(35,36)27-12-8-23(9-13-27)18-33-22(4)32-28-17-31-15-14-29(28)33/h6-15,17,21,26H,5,16,18-20,30H2,1-4H3/t26-/m0/s1
InChIKeyKBLZCVLCFIQLGH-SANMLTNESA-N
MW535.71 g/mol
LogP5.01
Rot. Bonds12

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

N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide (PubChem CID 10885996) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
PubChem CID10885996
Molecular FormulaC29H37N5O3S
Molecular Weight535.71 g/mol
Exact Mass535.26
IUPAC NameN-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
SMILESCCOC[C@H](CC(C)C)N(Cc1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C29H37N5O3S/c1-5-37-20-26(16-21(2)3)34(19-24-6-10-25(30)11-7-24)38(35,36)27-12-8-23(9-13-27)18-33-22(4)32-28-17-31-15-14-29(28)33/h6-15,17,21,26H,5,16,18-20,30H2,1-4H3/t26-/m0/s1
InChIKeyKBLZCVLCFIQLGH-SANMLTNESA-N
XLogP5.01
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide (CID 10885996) is N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide is CCOC[C@H](CC(C)C)N(Cc1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide?
The InChIKey is KBLZCVLCFIQLGH-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-5-37-20-26(16-21(2)3)34(19-24-6-10-25(30)11-7-24)38(35,36)27-12-8-23(9-13-27)18-33-22(4)32-28-17-31-15-14-29(28)33/h6-15,17,21,26H,5,16,18-20,30H2,1-4H3/t26-/m0/s1.
What are the key properties of N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide?
N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide has a molecular weight of 535.71 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 10885996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).