1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine

C15H23BrN2O3S — CID 124686441

IUPAC1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CCCN(S(=O)(=O)c2cc(Br)c(C)cc2OC)C1
InChIInChI=1S/C15H23BrN2O3S/c1-11-7-14(21-3)15(8-13(11)16)22(19,20)18-6-4-5-12(10-18)9-17-2/h7-8,12,17H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyTVQUNPRIMUSJND-LBPRGKRZSA-N
MW391.33 g/mol
LogP2.39
Rot. Bonds5

About 1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine

1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine (PubChem CID 124686441) has the molecular formula C15H23BrN2O3S and a molecular weight of 391.33 g/mol. Its IUPAC name is 1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
PubChem CID124686441
Molecular FormulaC15H23BrN2O3S
Molecular Weight391.33 g/mol
Exact Mass390.06
IUPAC Name1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CCCN(S(=O)(=O)c2cc(Br)c(C)cc2OC)C1
InChIInChI=1S/C15H23BrN2O3S/c1-11-7-14(21-3)15(8-13(11)16)22(19,20)18-6-4-5-12(10-18)9-17-2/h7-8,12,17H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyTVQUNPRIMUSJND-LBPRGKRZSA-N
XLogP2.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977978
1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960918
1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977607
1-[1-(2-bromophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61203801
1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124517199
1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960931
1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088
1-[(3R)-1-(3-methoxythiophen-2-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124688256
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119961271
1-[(3R)-1-(2-chloro-3-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124688243

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine (CID 124686441) is 1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine is CNC[C@@H]1CCCN(S(=O)(=O)c2cc(Br)c(C)cc2OC)C1.
What is the InChIKey of 1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
The InChIKey is TVQUNPRIMUSJND-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23BrN2O3S/c1-11-7-14(21-3)15(8-13(11)16)22(19,20)18-6-4-5-12(10-18)9-17-2/h7-8,12,17H,4-6,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine?
1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine has a molecular weight of 391.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 124686441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).