(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone

C18H24ClN3O3S — CID 119686577

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESNC1C2CCC(C2)C1C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C18H24ClN3O3S/c19-14-3-1-2-4-15(14)26(24,25)22-9-7-21(8-10-22)18(23)16-12-5-6-13(11-12)17(16)20/h1-4,12-13,16-17H,5-11,20H2
InChIKeyOZXBYVYJZMBUHD-UHFFFAOYSA-N
MW397.93 g/mol
LogP1.55
Rot. Bonds3

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

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 119686577) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID119686577
Molecular FormulaC18H24ClN3O3S
Molecular Weight397.93 g/mol
Exact Mass397.12
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESNC1C2CCC(C2)C1C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C18H24ClN3O3S/c19-14-3-1-2-4-15(14)26(24,25)22-9-7-21(8-10-22)18(23)16-12-5-6-13(11-12)17(16)20/h1-4,12-13,16-17H,5-11,20H2
InChIKeyOZXBYVYJZMBUHD-UHFFFAOYSA-N
XLogP1.55
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone (CID 119686577) is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone is NC1C2CCC(C2)C1C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is OZXBYVYJZMBUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S/c19-14-3-1-2-4-15(14)26(24,25)22-9-7-21(8-10-22)18(23)16-12-5-6-13(11-12)17(16)20/h1-4,12-13,16-17H,5-11,20H2.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 397.93 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 119686577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).