4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H24ClF3N4O5S — CID 53491380

IUPAC4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2ccccc2n1C1CCN(CCNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN4O3S.C2HF3O2/c21-15-5-7-17(8-6-15)29(27,28)22-11-14-24-12-9-16(10-13-24)25-19-4-2-1-3-18(19)23-20(25)26;3-2(4,5)1(6)7/h1-8,16,22H,9-14H2,(H,23,26);(H,6,7)
InChIKeyOGGFFNVRYDRZSY-UHFFFAOYSA-N
MW548.97 g/mol
LogP3.23
Rot. Bonds6

About 4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 53491380) has the molecular formula C22H24ClF3N4O5S and a molecular weight of 548.97 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID53491380
Molecular FormulaC22H24ClF3N4O5S
Molecular Weight548.97 g/mol
Exact Mass548.11
IUPAC Name4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2ccccc2n1C1CCN(CCNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN4O3S.C2HF3O2/c21-15-5-7-17(8-6-15)29(27,28)22-11-14-24-12-9-16(10-13-24)25-19-4-2-1-3-18(19)23-20(25)26;3-2(4,5)1(6)7/h1-8,16,22H,9-14H2,(H,23,26);(H,6,7)
InChIKeyOGGFFNVRYDRZSY-UHFFFAOYSA-N
XLogP3.23
TPSA124.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.97
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 53491380) is 4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c2ccccc2n1C1CCN(CCNS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is OGGFFNVRYDRZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S.C2HF3O2/c21-15-5-7-17(8-6-15)29(27,28)22-11-14-24-12-9-16(10-13-24)25-19-4-2-1-3-18(19)23-20(25)26;3-2(4,5)1(6)7/h1-8,16,22H,9-14H2,(H,23,26);(H,6,7).
What are the key properties of 4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.97 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53491380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).