N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide

C29H30N6O2S — CID 59924911

IUPACN-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4ccccc4S(=O)(=O)NC(C)(C)C)ccc32)n1)c1ccccc1
InChIInChI=1S/C29H30N6O2S/c1-20(21-10-6-5-7-11-21)32-28-30-17-16-27(33-28)35-19-31-24-18-22(14-15-25(24)35)23-12-8-9-13-26(23)38(36,37)34-29(2,3)4/h5-20,34H,1-4H3,(H,30,32,33)/t20-/m0/s1
InChIKeyGAZHRCRLQYEWGY-FQEVSTJZSA-N
MW526.67 g/mol
LogP5.73
Rot. Bonds7

About N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide

N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide (PubChem CID 59924911) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide
PubChem CID59924911
Molecular FormulaC29H30N6O2S
Molecular Weight526.67 g/mol
Exact Mass526.22
IUPAC NameN-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide
SMILESC[C@H](Nc1nccc(-n2cnc3cc(-c4ccccc4S(=O)(=O)NC(C)(C)C)ccc32)n1)c1ccccc1
InChIInChI=1S/C29H30N6O2S/c1-20(21-10-6-5-7-11-21)32-28-30-17-16-27(33-28)35-19-31-24-18-22(14-15-25(24)35)23-12-8-9-13-26(23)38(36,37)34-29(2,3)4/h5-20,34H,1-4H3,(H,30,32,33)/t20-/m0/s1
InChIKeyGAZHRCRLQYEWGY-FQEVSTJZSA-N
XLogP5.73
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide (CID 59924911) is N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide is C[C@H](Nc1nccc(-n2cnc3cc(-c4ccccc4S(=O)(=O)NC(C)(C)C)ccc32)n1)c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is GAZHRCRLQYEWGY-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-20(21-10-6-5-7-11-21)32-28-30-17-16-27(33-28)35-19-31-24-18-22(14-15-25(24)35)23-12-8-9-13-26(23)38(36,37)34-29(2,3)4/h5-20,34H,1-4H3,(H,30,32,33)/t20-/m0/s1.
What are the key properties of N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide?
N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 526.67 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 59924911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).