[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C17H19BrFNO4S2 — CID 68883587

IUPAC[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C17H19BrFNO4S2/c1-17(2,3)10-20(16(21)22)9-12-8-14(18)15(25-12)26(23,24)13-6-4-5-11(19)7-13/h4-8H,9-10H2,1-3H3,(H,21,22)
InChIKeyONGMNDPIJPMCLK-UHFFFAOYSA-N
MW464.38 g/mol
LogP5.01
Rot. Bonds5

About [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 68883587) has the molecular formula C17H19BrFNO4S2 and a molecular weight of 464.38 g/mol. Its IUPAC name is [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID68883587
Molecular FormulaC17H19BrFNO4S2
Molecular Weight464.38 g/mol
Exact Mass462.99
IUPAC Name[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C17H19BrFNO4S2/c1-17(2,3)10-20(16(21)22)9-12-8-14(18)15(25-12)26(23,24)13-6-4-5-11(19)7-13/h4-8H,9-10H2,1-3H3,(H,21,22)
InChIKeyONGMNDPIJPMCLK-UHFFFAOYSA-N
XLogP5.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 68883587) is [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)O.
What is the InChIKey of [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is ONGMNDPIJPMCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO4S2/c1-17(2,3)10-20(16(21)22)9-12-8-14(18)15(25-12)26(23,24)13-6-4-5-11(19)7-13/h4-8H,9-10H2,1-3H3,(H,21,22).
What are the key properties of [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 464.38 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 68883587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).