1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine

C14H22BrN3O2S — CID 120714828

IUPAC1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine
SMILESCNC1CCCN(S(=O)(=O)c2cc(N(C)C)ccc2Br)C1
InChIInChI=1S/C14H22BrN3O2S/c1-16-11-5-4-8-18(10-11)21(19,20)14-9-12(17(2)3)6-7-13(14)15/h6-7,9,11,16H,4-5,8,10H2,1-3H3
InChIKeyJGTSMDMFCPXIAL-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.89
Rot. Bonds4

About 1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine

1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine (PubChem CID 120714828) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine
PubChem CID120714828
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine
SMILESCNC1CCCN(S(=O)(=O)c2cc(N(C)C)ccc2Br)C1
InChIInChI=1S/C14H22BrN3O2S/c1-16-11-5-4-8-18(10-11)21(19,20)14-9-12(17(2)3)6-7-13(14)15/h6-7,9,11,16H,4-5,8,10H2,1-3H3
InChIKeyJGTSMDMFCPXIAL-UHFFFAOYSA-N
XLogP1.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine?
The IUPAC name of 1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine (CID 120714828) is 1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine.
What is the SMILES notation for 1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine?
The canonical SMILES for 1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine is CNC1CCCN(S(=O)(=O)c2cc(N(C)C)ccc2Br)C1.
What is the InChIKey of 1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine?
The InChIKey is JGTSMDMFCPXIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-16-11-5-4-8-18(10-11)21(19,20)14-9-12(17(2)3)6-7-13(14)15/h6-7,9,11,16H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine?
1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine has a molecular weight of 376.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine is sourced from PubChem (CID 120714828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).