4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide

C14H20ClN2O2S+ — CID 11859488

IUPAC4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide
SMILESC[NH+]1[C@@H]2CC[C@H]1CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C14H19ClN2O2S/c1-17-12-4-5-13(17)9-11(8-12)16-20(18,19)14-6-2-10(15)3-7-14/h2-3,6-7,11-13,16H,4-5,8-9H2,1H3/p+1/t11?,12-,13+
InChIKeyXHRMLNQFHNAKTQ-YHWZYXNKSA-O
MW315.85 g/mol
LogP0.83
Rot. Bonds3

About 4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide

4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide (PubChem CID 11859488) has the molecular formula C14H20ClN2O2S+ and a molecular weight of 315.85 g/mol. Its IUPAC name is 4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide
PubChem CID11859488
Molecular FormulaC14H20ClN2O2S+
Molecular Weight315.85 g/mol
Exact Mass315.09
IUPAC Name4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide
SMILESC[NH+]1[C@@H]2CC[C@H]1CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C14H19ClN2O2S/c1-17-12-4-5-13(17)9-11(8-12)16-20(18,19)14-6-2-10(15)3-7-14/h2-3,6-7,11-13,16H,4-5,8-9H2,1H3/p+1/t11?,12-,13+
InChIKeyXHRMLNQFHNAKTQ-YHWZYXNKSA-O
XLogP0.83
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide (CID 11859488) is 4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide is C[NH+]1[C@@H]2CC[C@H]1CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide?
The InChIKey is XHRMLNQFHNAKTQ-YHWZYXNKSA-O. The full InChI is InChI=1S/C14H19ClN2O2S/c1-17-12-4-5-13(17)9-11(8-12)16-20(18,19)14-6-2-10(15)3-7-14/h2-3,6-7,11-13,16H,4-5,8-9H2,1H3/p+1/t11?,12-,13+.
What are the key properties of 4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide?
4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide has a molecular weight of 315.85 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzenesulfonamide is sourced from PubChem (CID 11859488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).