[3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol

C15H22BrNO3S — CID 81480631

IUPAC[3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)N1CCCC1C(C)C
InChIInChI=1S/C15H22BrNO3S/c1-10(2)14-5-4-6-17(14)21(19,20)15-8-12(9-18)7-13(16)11(15)3/h7-8,10,14,18H,4-6,9H2,1-3H3
InChIKeyTXGFIFPXJWWXMB-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.06
Rot. Bonds4

About [3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol

[3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol (PubChem CID 81480631) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is [3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol
PubChem CID81480631
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name[3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)N1CCCC1C(C)C
InChIInChI=1S/C15H22BrNO3S/c1-10(2)14-5-4-6-17(14)21(19,20)15-8-12(9-18)7-13(16)11(15)3/h7-8,10,14,18H,4-6,9H2,1-3H3
InChIKeyTXGFIFPXJWWXMB-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine
CID 114363666
[5-chloro-2-methyl-3-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol
CID 82879574
2,5-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)sulfonylaniline
CID 79888757
[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
CID 81480778
[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
CID 103541087
[4-methyl-3-(2-propan-2-ylpyrrolidin-1-yl)sulfonylthiophen-2-yl]methanol
CID 102750119
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CID 81488124
[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 81326897
5-methyl-4-(2-propan-2-ylpyrrolidin-1-yl)sulfonyl-1H-pyrazole
CID 63932853
[3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol
CID 104692826
1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965556
1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
CID 81488201

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol?
The IUPAC name of [3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol (CID 81480631) is [3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol.
What is the SMILES notation for [3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol?
The canonical SMILES for [3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol is Cc1c(Br)cc(CO)cc1S(=O)(=O)N1CCCC1C(C)C.
What is the InChIKey of [3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol?
The InChIKey is TXGFIFPXJWWXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-10(2)14-5-4-6-17(14)21(19,20)15-8-12(9-18)7-13(16)11(15)3/h7-8,10,14,18H,4-6,9H2,1-3H3.
What are the key properties of [3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol?
[3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol has a molecular weight of 376.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol is sourced from PubChem (CID 81480631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).