[1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol

C12H16BrClN2O3S — CID 102777084

IUPAC[1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
SMILESCC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)C1CO
InChIInChI=1S/C12H16BrClN2O3S/c1-7-2-3-16(10(7)6-17)20(18,19)11-5-8(14)4-9(15)12(11)13/h4-5,7,10,17H,2-3,6,15H2,1H3
InChIKeyBYRDBCMWKBVKTC-UHFFFAOYSA-N
MW383.70 g/mol
LogP2.08
Rot. Bonds3

About [1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol

[1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102777084) has the molecular formula C12H16BrClN2O3S and a molecular weight of 383.70 g/mol. Its IUPAC name is [1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
PubChem CID102777084
Molecular FormulaC12H16BrClN2O3S
Molecular Weight383.70 g/mol
Exact Mass381.98
IUPAC Name[1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
SMILESCC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)C1CO
InChIInChI=1S/C12H16BrClN2O3S/c1-7-2-3-16(10(7)6-17)20(18,19)11-5-8(14)4-9(15)12(11)13/h4-5,7,10,17H,2-3,6,15H2,1H3
InChIKeyBYRDBCMWKBVKTC-UHFFFAOYSA-N
XLogP2.08
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperidin-2-yl]methanol
CID 62955833
2-bromo-5-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 62955662
2-bromo-5-chloro-3-(2-methylpiperidin-1-yl)sulfonylaniline
CID 55152333
[1-(3-amino-2-bromo-5-chlorophenyl)sulfonylazetidin-3-yl]methanol
CID 107213103
[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786207
2-bromo-5-chloro-3-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 62955663
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677561
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 62956549
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786226
2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62957606
2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542755
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55133971

Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol (CID 102777084) is [1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol is CC1CCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)C1CO.
What is the InChIKey of [1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is BYRDBCMWKBVKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O3S/c1-7-2-3-16(10(7)6-17)20(18,19)11-5-8(14)4-9(15)12(11)13/h4-5,7,10,17H,2-3,6,15H2,1H3.
What are the key properties of [1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
[1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 383.70 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102777084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).