[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C18H23BrN2O6S2 — CID 66924809

IUPAC[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Br)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)NC(=O)O
InChIInChI=1S/C18H23BrN2O6S2/c1-18(2,3)15(20-17(22)23)8-12-9-16(19)21(11-12)29(26,27)14-7-5-6-13(10-14)28(4,24)25/h5-7,9-11,15,20H,8H2,1-4H3,(H,22,23)
InChIKeyWATDLIMGWYXDQI-UHFFFAOYSA-N
MW507.43 g/mol
LogP3.12
Rot. Bonds6

About [1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66924809) has the molecular formula C18H23BrN2O6S2 and a molecular weight of 507.43 g/mol. Its IUPAC name is [1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66924809
Molecular FormulaC18H23BrN2O6S2
Molecular Weight507.43 g/mol
Exact Mass506.02
IUPAC Name[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Br)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)NC(=O)O
InChIInChI=1S/C18H23BrN2O6S2/c1-18(2,3)15(20-17(22)23)8-12-9-16(19)21(11-12)29(26,27)14-7-5-6-13(10-14)28(4,24)25/h5-7,9-11,15,20H,8H2,1-4H3,(H,22,23)
InChIKeyWATDLIMGWYXDQI-UHFFFAOYSA-N
XLogP3.12
TPSA122.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 66924809) is [1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(Br)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)NC(=O)O.
What is the InChIKey of [1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is WATDLIMGWYXDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O6S2/c1-18(2,3)15(20-17(22)23)8-12-9-16(19)21(11-12)29(26,27)14-7-5-6-13(10-14)28(4,24)25/h5-7,9-11,15,20H,8H2,1-4H3,(H,22,23).
What are the key properties of [1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 507.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66924809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).