5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole

C22H27BrN2O5S3 — CID 58010414

IUPAC5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3sc(S(C)(=O)=O)cc3Br)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H27BrN2O5S3/c1-22(2,3)21-24-17-11-15(5-6-18(17)25(21)13-14-7-9-30-10-8-14)33(28,29)20-16(23)12-19(31-20)32(4,26)27/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyWVPVZBIEHRQUDY-UHFFFAOYSA-N
MW575.57 g/mol
LogP4.82
Rot. Bonds5

About 5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole

5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole (PubChem CID 58010414) has the molecular formula C22H27BrN2O5S3 and a molecular weight of 575.57 g/mol. Its IUPAC name is 5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole
PubChem CID58010414
Molecular FormulaC22H27BrN2O5S3
Molecular Weight575.57 g/mol
Exact Mass574.03
IUPAC Name5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3sc(S(C)(=O)=O)cc3Br)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H27BrN2O5S3/c1-22(2,3)21-24-17-11-15(5-6-18(17)25(21)13-14-7-9-30-10-8-14)33(28,29)20-16(23)12-19(31-20)32(4,26)27/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyWVPVZBIEHRQUDY-UHFFFAOYSA-N
XLogP4.82
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
CID 24794708
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one
CID 58010533
2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 24794677
2-tert-butyl-5-(3-methoxypyridin-1-ium-4-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 143602895
5-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyridine-3-carboxamide
CID 58010534
3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 58010580
2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661174
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296
2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23659708
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine
CID 23659908
2-tert-butyl-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661000
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole (CID 58010414) is 5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole is CC(C)(C)c1nc2cc(S(=O)(=O)c3sc(S(C)(=O)=O)cc3Br)ccc2n1CC1CCOCC1.
What is the InChIKey of 5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is WVPVZBIEHRQUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O5S3/c1-22(2,3)21-24-17-11-15(5-6-18(17)25(21)13-14-7-9-30-10-8-14)33(28,29)20-16(23)12-19(31-20)32(4,26)27/h5-6,11-12,14H,7-10,13H2,1-4H3.
What are the key properties of 5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole?
5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 575.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-methylsulfonylthiophen-2-yl)sulfonyl-2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 58010414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).