methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate

C23H27N3O4S — CID 96528741

IUPACmethyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4n3C(C)C)C2)cc1
InChIInChI=1S/C23H27N3O4S/c1-16(2)26-21-9-5-4-8-20(21)24-22(26)18-7-6-14-25(15-18)31(28,29)19-12-10-17(11-13-19)23(27)30-3/h4-5,8-13,16,18H,6-7,14-15H2,1-3H3/t18-/m1/s1
InChIKeyFBICZNDPZCQWQI-GOSISDBHSA-N
MW441.55 g/mol
LogP3.97
Rot. Bonds5

About methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate

methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 96528741) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
PubChem CID96528741
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Namemethyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4n3C(C)C)C2)cc1
InChIInChI=1S/C23H27N3O4S/c1-16(2)26-21-9-5-4-8-20(21)24-22(26)18-7-6-14-25(15-18)31(28,29)19-12-10-17(11-13-19)23(27)30-3/h4-5,8-13,16,18H,6-7,14-15H2,1-3H3/t18-/m1/s1
InChIKeyFBICZNDPZCQWQI-GOSISDBHSA-N
XLogP3.97
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate (CID 96528741) is methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4n3C(C)C)C2)cc1.
What is the InChIKey of methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is FBICZNDPZCQWQI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16(2)26-21-9-5-4-8-20(21)24-22(26)18-7-6-14-25(15-18)31(28,29)19-12-10-17(11-13-19)23(27)30-3/h4-5,8-13,16,18H,6-7,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 441.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 96528741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).