4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine

C24H31N3O3S2 — CID 16510123

IUPAC4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(SCc2ccc(C(C)(C)C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H31N3O3S2/c1-5-27-22-11-10-20(32(28,29)26-12-14-30-15-13-26)16-21(22)25-23(27)31-17-18-6-8-19(9-7-18)24(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyVAMQEEAMSNQSAG-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.67
Rot. Bonds6

About 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine

4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (PubChem CID 16510123) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
PubChem CID16510123
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC Name4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCn1c(SCc2ccc(C(C)(C)C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H31N3O3S2/c1-5-27-22-11-10-20(32(28,29)26-12-14-30-15-13-26)16-21(22)25-23(27)31-17-18-6-8-19(9-7-18)24(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyVAMQEEAMSNQSAG-UHFFFAOYSA-N
XLogP4.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate
CID 40606737
4-[1-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 18776446
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 7506967
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 24523596
4-[2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27805928
2-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 16565225
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 5122309
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 16510150
4-[1-ethyl-2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 4804872
N-(3,5-dimethylphenyl)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16510205
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
3-[(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 46096075

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine (CID 16510123) is 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is CCn1c(SCc2ccc(C(C)(C)C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is VAMQEEAMSNQSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-5-27-22-11-10-20(32(28,29)26-12-14-30-15-13-26)16-21(22)25-23(27)31-17-18-6-8-19(9-7-18)24(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3.
What are the key properties of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine?
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 473.66 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 16510123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).