1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid

C10H10BrF2NO4S2 — CID 136543088

IUPAC1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2sccc2Br)CC1(F)F
InChIInChI=1S/C10H10BrF2NO4S2/c11-7-2-4-19-9(7)20(17,18)14-3-1-6(8(15)16)10(12,13)5-14/h2,4,6H,1,3,5H2,(H,15,16)
InChIKeyKEHROMSEPVUSKN-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.24
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid

1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid (PubChem CID 136543088) has the molecular formula C10H10BrF2NO4S2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid
PubChem CID136543088
Molecular FormulaC10H10BrF2NO4S2
Molecular Weight390.23 g/mol
Exact Mass388.92
IUPAC Name1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2sccc2Br)CC1(F)F
InChIInChI=1S/C10H10BrF2NO4S2/c11-7-2-4-19-9(7)20(17,18)14-3-1-6(8(15)16)10(12,13)5-14/h2,4,6H,1,3,5H2,(H,15,16)
InChIKeyKEHROMSEPVUSKN-UHFFFAOYSA-N
XLogP2.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid (CID 136543088) is 1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2sccc2Br)CC1(F)F.
What is the InChIKey of 1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid?
The InChIKey is KEHROMSEPVUSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO4S2/c11-7-2-4-19-9(7)20(17,18)14-3-1-6(8(15)16)10(12,13)5-14/h2,4,6H,1,3,5H2,(H,15,16).
What are the key properties of 1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid?
1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid has a molecular weight of 390.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 136543088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).