2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone

C18H22Cl2N2O3S — CID 22109780

IUPAC2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H22Cl2N2O3S/c19-16-4-3-14(11-17(16)20)26(24,25)22-7-5-21(6-8-22)18(23)15-10-12-1-2-13(15)9-12/h3-4,11-13,15H,1-2,5-10H2
InChIKeyDEJCXTUJELKXLG-UHFFFAOYSA-N
MW417.36 g/mol
LogP3.26
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone

2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 22109780) has the molecular formula C18H22Cl2N2O3S and a molecular weight of 417.36 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID22109780
Molecular FormulaC18H22Cl2N2O3S
Molecular Weight417.36 g/mol
Exact Mass416.07
IUPAC Name2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H22Cl2N2O3S/c19-16-4-3-14(11-17(16)20)26(24,25)22-7-5-21(6-8-22)18(23)15-10-12-1-2-13(15)9-12/h3-4,11-13,15H,1-2,5-10H2
InChIKeyDEJCXTUJELKXLG-UHFFFAOYSA-N
XLogP3.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

2-bicyclo[2.2.1]heptanyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 51261990
N-cyclopentyl-4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carboxamide
CID 27534567
N-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carboxamide
CID 55543692
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23853559
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 8925068
2-bicyclo[2.2.1]heptanyl-(4-chloropiperidin-1-yl)methanone
CID 63390766
(4-benzylsulfonylpiperazin-1-yl)-(2-bicyclo[2.2.1]heptanyl)methanone
CID 51262292
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496065
4-bromo-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80672110
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326898
3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-methylcyclopentyl)methanone
CID 55376414

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone (CID 22109780) is 2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(C1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is DEJCXTUJELKXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O3S/c19-16-4-3-14(11-17(16)20)26(24,25)22-7-5-21(6-8-22)18(23)15-10-12-1-2-13(15)9-12/h3-4,11-13,15H,1-2,5-10H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone?
2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 417.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 22109780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).