1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone

C21H22BrN3O3S — CID 60573410

IUPAC1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1cccc(Br)c1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H22BrN3O3S/c22-17-5-3-4-15(12-17)13-29(27,28)14-20(26)25-10-8-16(9-11-25)21-23-18-6-1-2-7-19(18)24-21/h1-7,12,16H,8-11,13-14H2,(H,23,24)
InChIKeyOWOGAVWVMIZETC-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.65
Rot. Bonds5

About 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone

1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone (PubChem CID 60573410) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
PubChem CID60573410
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC Name1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
SMILESO=C(CS(=O)(=O)Cc1cccc(Br)c1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H22BrN3O3S/c22-17-5-3-4-15(12-17)13-29(27,28)14-20(26)25-10-8-16(9-11-25)21-23-18-6-1-2-7-19(18)24-21/h1-7,12,16H,8-11,13-14H2,(H,23,24)
InChIKeyOWOGAVWVMIZETC-UHFFFAOYSA-N
XLogP3.65
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 35348246
2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide
CID 60571238
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
CID 119411771
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-2-fluorophenyl)ethanone
CID 146022591
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 29128735
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 33121432
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 60523367
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 35348941
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one
CID 108739547
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 33117061
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 33117135
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
CID 60523337

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone (CID 60573410) is 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone is O=C(CS(=O)(=O)Cc1cccc(Br)c1)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone?
The InChIKey is OWOGAVWVMIZETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c22-17-5-3-4-15(12-17)13-29(27,28)14-20(26)25-10-8-16(9-11-25)21-23-18-6-1-2-7-19(18)24-21/h1-7,12,16H,8-11,13-14H2,(H,23,24).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone?
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone has a molecular weight of 476.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone is sourced from PubChem (CID 60573410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).