4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine

C23H26BrN3O4S2 — CID 98170114

IUPAC4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cccc(Br)c1)n2C[C@@H]1CCCO1)N1CCOCC1
InChIInChI=1S/C23H26BrN3O4S2/c24-18-4-1-3-17(13-18)16-32-23-25-21-14-20(33(28,29)26-8-11-30-12-9-26)6-7-22(21)27(23)15-19-5-2-10-31-19/h1,3-4,6-7,13-14,19H,2,5,8-12,15-16H2/t19-/m0/s1
InChIKeyTVGNZJUCKFPNQR-IBGZPJMESA-N
MW552.52 g/mol
LogP4.29
Rot. Bonds7

About 4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine

4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine (PubChem CID 98170114) has the molecular formula C23H26BrN3O4S2 and a molecular weight of 552.52 g/mol. Its IUPAC name is 4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
PubChem CID98170114
Molecular FormulaC23H26BrN3O4S2
Molecular Weight552.52 g/mol
Exact Mass551.05
IUPAC Name4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc2c(c1)nc(SCc1cccc(Br)c1)n2C[C@@H]1CCCO1)N1CCOCC1
InChIInChI=1S/C23H26BrN3O4S2/c24-18-4-1-3-17(13-18)16-32-23-25-21-14-20(33(28,29)26-8-11-30-12-9-26)6-7-22(21)27(23)15-19-5-2-10-31-19/h1,3-4,6-7,13-14,19H,2,5,8-12,15-16H2/t19-/m0/s1
InChIKeyTVGNZJUCKFPNQR-IBGZPJMESA-N
XLogP4.29
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 98341542
4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 92818804
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
4-[1-(oxolan-2-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46097827
4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98366380
2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096131
2-[(4-bromophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424295
N-[2-[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 92769036
methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 92818789
1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 98394369
1-(oxolan-2-ylmethyl)-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096059
4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46097828

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine (CID 98170114) is 4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine is O=S(=O)(c1ccc2c(c1)nc(SCc1cccc(Br)c1)n2C[C@@H]1CCCO1)N1CCOCC1.
What is the InChIKey of 4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is TVGNZJUCKFPNQR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26BrN3O4S2/c24-18-4-1-3-17(13-18)16-32-23-25-21-14-20(33(28,29)26-8-11-30-12-9-26)6-7-22(21)27(23)15-19-5-2-10-31-19/h1,3-4,6-7,13-14,19H,2,5,8-12,15-16H2/t19-/m0/s1.
What are the key properties of 4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine?
4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 552.52 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 98170114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).