4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide

C19H28N2O4S2 — CID 57396050

IUPAC4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide
SMILESCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCS(=O)(=O)CC1
InChIInChI=1S/C19H28N2O4S2/c1-5-27(24,25)15-6-7-17-16(12-15)20-18(19(2,3)4)21(17)13-14-8-10-26(22,23)11-9-14/h6-7,12,14H,5,8-11,13H2,1-4H3
InChIKeyCGBAMDDQAJQKSL-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.95
Rot. Bonds4

About 4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide

4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide (PubChem CID 57396050) has the molecular formula C19H28N2O4S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide
PubChem CID57396050
Molecular FormulaC19H28N2O4S2
Molecular Weight412.58 g/mol
Exact Mass412.15
IUPAC Name4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide
SMILESCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCS(=O)(=O)CC1
InChIInChI=1S/C19H28N2O4S2/c1-5-27(24,25)15-6-7-17-16(12-15)20-18(19(2,3)4)21(17)13-14-8-10-26(22,23)11-9-14/h6-7,12,14H,5,8-11,13H2,1-4H3
InChIKeyCGBAMDDQAJQKSL-UHFFFAOYSA-N
XLogP2.95
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide (CID 57396050) is 4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide is CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide?
The InChIKey is CGBAMDDQAJQKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S2/c1-5-27(24,25)15-6-7-17-16(12-15)20-18(19(2,3)4)21(17)13-14-8-10-26(22,23)11-9-14/h6-7,12,14H,5,8-11,13H2,1-4H3.
What are the key properties of 4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide?
4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide has a molecular weight of 412.58 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 57396050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).