2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid

C13H12BrClN2O4S — CID 66924653

IUPAC2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Br)n(S(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C13H12BrClN2O4S/c14-12-6-9(4-5-16-13(18)19)8-17(12)22(20,21)11-3-1-2-10(15)7-11/h1-3,6-8,16H,4-5H2,(H,18,19)
InChIKeyHTTPFOBZYQFFJT-UHFFFAOYSA-N
MW407.67 g/mol
LogP2.95
Rot. Bonds5

About 2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid

2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid (PubChem CID 66924653) has the molecular formula C13H12BrClN2O4S and a molecular weight of 407.67 g/mol. Its IUPAC name is 2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid
PubChem CID66924653
Molecular FormulaC13H12BrClN2O4S
Molecular Weight407.67 g/mol
Exact Mass405.94
IUPAC Name2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Br)n(S(=O)(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C13H12BrClN2O4S/c14-12-6-9(4-5-16-13(18)19)8-17(12)22(20,21)11-3-1-2-10(15)7-11/h1-3,6-8,16H,4-5H2,(H,18,19)
InChIKeyHTTPFOBZYQFFJT-UHFFFAOYSA-N
XLogP2.95
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.67
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid
CID 66924655
[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66924809
[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924786
3-(benzenesulfonyl)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 32816816
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
2-(3-chlorophenyl)ethylurea
CID 127513466
(3-chlorophenyl)sulfonylurea
CID 117060605
3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]benzoic acid
CID 174539221
2-[4-(3-chlorophenyl)sulfonylthieno[3,2-b]pyrrol-6-yl]ethanamine
CID 11186879
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(2-phenylethyl)acetamide
CID 3138284
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1203825

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid (CID 66924653) is 2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid is O=C(O)NCCc1cc(Br)n(S(=O)(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid?
The InChIKey is HTTPFOBZYQFFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O4S/c14-12-6-9(4-5-16-13(18)19)8-17(12)22(20,21)11-3-1-2-10(15)7-11/h1-3,6-8,16H,4-5H2,(H,18,19).
What are the key properties of 2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid?
2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid has a molecular weight of 407.67 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 66924653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).