4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine

C18H25N3O3S2 — CID 26010372

IUPAC4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(CSC2=N[C@@H]3CCCC[C@@H]3N2)c1)N1CCOCC1
InChIInChI=1S/C18H25N3O3S2/c22-26(23,21-8-10-24-11-9-21)15-5-3-4-14(12-15)13-25-18-19-16-6-1-2-7-17(16)20-18/h3-5,12,16-17H,1-2,6-11,13H2,(H,19,20)/t16-,17+
InChIKeyMGAZFWWJLPSSPI-CALCHBBNSA-N
MW395.55 g/mol
LogP2.21
Rot. Bonds4

About 4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine

4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine (PubChem CID 26010372) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
PubChem CID26010372
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Name4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(CSC2=N[C@@H]3CCCC[C@@H]3N2)c1)N1CCOCC1
InChIInChI=1S/C18H25N3O3S2/c22-26(23,21-8-10-24-11-9-21)15-5-3-4-14(12-15)13-25-18-19-16-6-1-2-7-17(16)20-18/h3-5,12,16-17H,1-2,6-11,13H2,(H,19,20)/t16-,17+
InChIKeyMGAZFWWJLPSSPI-CALCHBBNSA-N
XLogP2.21
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine
CID 7785141
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CID 7665865
4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]sulfonylmorpholine
CID 7458388
4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
4-[3-(1-adamantylsulfanylmethyl)phenyl]sulfonylmorpholine
CID 8513394
5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 41074445
4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 16603039
4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 17399167
4-[3-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 17463516
4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 18135081
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine (CID 26010372) is 4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine is O=S(=O)(c1cccc(CSC2=N[C@@H]3CCCC[C@@H]3N2)c1)N1CCOCC1.
What is the InChIKey of 4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
The InChIKey is MGAZFWWJLPSSPI-CALCHBBNSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c22-26(23,21-8-10-24-11-9-21)15-5-3-4-14(12-15)13-25-18-19-16-6-1-2-7-17(16)20-18/h3-5,12,16-17H,1-2,6-11,13H2,(H,19,20)/t16-,17+.
What are the key properties of 4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine?
4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine has a molecular weight of 395.55 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 26010372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).