N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide

C14H20ClN3O2S — CID 105364063

IUPACN-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)c(NC2CCN3CCC2C3)c1
InChIInChI=1S/C14H20ClN3O2S/c1-21(19,20)17-11-2-3-12(15)14(8-11)16-13-5-7-18-6-4-10(13)9-18/h2-3,8,10,13,16-17H,4-7,9H2,1H3
InChIKeyCTBKFYGMJSZFHQ-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.22
Rot. Bonds4

About N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide

N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide (PubChem CID 105364063) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide
PubChem CID105364063
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC NameN-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)c(NC2CCN3CCC2C3)c1
InChIInChI=1S/C14H20ClN3O2S/c1-21(19,20)17-11-2-3-12(15)14(8-11)16-13-5-7-18-6-4-10(13)9-18/h2-3,8,10,13,16-17H,4-7,9H2,1H3
InChIKeyCTBKFYGMJSZFHQ-UHFFFAOYSA-N
XLogP2.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide (CID 105364063) is N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)c(NC2CCN3CCC2C3)c1.
What is the InChIKey of N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide?
The InChIKey is CTBKFYGMJSZFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-21(19,20)17-11-2-3-12(15)14(8-11)16-13-5-7-18-6-4-10(13)9-18/h2-3,8,10,13,16-17H,4-7,9H2,1H3.
What are the key properties of N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide?
N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide has a molecular weight of 329.85 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-azabicyclo[3.2.1]octan-4-ylamino)-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 105364063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).