7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride

C15H18Cl2N2O4S — CID 158760171

IUPAC7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccc3[nH]c(=O)oc3c1Cl)C2.Cl
InChIInChI=1S/C15H17ClN2O4S.ClH/c1-18-8-2-3-9(18)7-10(6-8)23(20,21)12-5-4-11-14(13(12)16)22-15(19)17-11;/h4-5,8-10H,2-3,6-7H2,1H3,(H,17,19);1H/t8-,9+,10?;
InChIKeyRDFMYBDEGFITNK-CVLICLBHSA-N
MW393.29 g/mol
LogP2.60
Rot. Bonds2

About 7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride

7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride (PubChem CID 158760171) has the molecular formula C15H18Cl2N2O4S and a molecular weight of 393.29 g/mol. Its IUPAC name is 7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride.

Molecular Properties

Compound Name7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride
PubChem CID158760171
Molecular FormulaC15H18Cl2N2O4S
Molecular Weight393.29 g/mol
Exact Mass392.04
IUPAC Name7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccc3[nH]c(=O)oc3c1Cl)C2.Cl
InChIInChI=1S/C15H17ClN2O4S.ClH/c1-18-8-2-3-9(18)7-10(6-8)23(20,21)12-5-4-11-14(13(12)16)22-15(19)17-11;/h4-5,8-10H,2-3,6-7H2,1H3,(H,17,19);1H/t8-,9+,10?;
InChIKeyRDFMYBDEGFITNK-CVLICLBHSA-N
XLogP2.60
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride?
The IUPAC name of 7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride (CID 158760171) is 7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride.
What is the SMILES notation for 7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride?
The canonical SMILES for 7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride is CN1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccc3[nH]c(=O)oc3c1Cl)C2.Cl.
What is the InChIKey of 7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride?
The InChIKey is RDFMYBDEGFITNK-CVLICLBHSA-N. The full InChI is InChI=1S/C15H17ClN2O4S.ClH/c1-18-8-2-3-9(18)7-10(6-8)23(20,21)12-5-4-11-14(13(12)16)22-15(19)17-11;/h4-5,8-10H,2-3,6-7H2,1H3,(H,17,19);1H/t8-,9+,10?;.
What are the key properties of 7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride?
7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride has a molecular weight of 393.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one;hydrochloride is sourced from PubChem (CID 158760171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).