[1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine

C13H19BrN2O3S — CID 120777804

IUPAC[1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1Br
InChIInChI=1S/C13H19BrN2O3S/c1-13(8-15)5-6-16(9-13)20(17,18)10-3-4-12(19-2)11(14)7-10/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyNXKDVCQNPNVXIB-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.82
Rot. Bonds4

About [1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine

[1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120777804) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is [1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120777804
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name[1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1Br
InChIInChI=1S/C13H19BrN2O3S/c1-13(8-15)5-6-16(9-13)20(17,18)10-3-4-12(19-2)11(14)7-10/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyNXKDVCQNPNVXIB-UHFFFAOYSA-N
XLogP1.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388
[1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777197
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777756
[1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777777
[1-(4-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778219
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755
3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323926
[1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777963
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
[1-(2,6-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777089
[1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777876
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine (CID 120777804) is [1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine is COc1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1Br.
What is the InChIKey of [1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is NXKDVCQNPNVXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-13(8-15)5-6-16(9-13)20(17,18)10-3-4-12(19-2)11(14)7-10/h3-4,7H,5-6,8-9,15H2,1-2H3.
What are the key properties of [1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
[1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 363.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120777804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).