2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid

C14H14BrNO4S2 — CID 68926378

IUPAC2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid
SMILESCc1c(CCNC(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br
InChIInChI=1S/C14H14BrNO4S2/c1-9-11(7-8-16-14(17)18)21-13(12(9)15)22(19,20)10-5-3-2-4-6-10/h2-6,16H,7-8H2,1H3,(H,17,18)
InChIKeyIMBZGTSYSQQCCR-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.46
Rot. Bonds5

About 2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid

2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid (PubChem CID 68926378) has the molecular formula C14H14BrNO4S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid
PubChem CID68926378
Molecular FormulaC14H14BrNO4S2
Molecular Weight404.31 g/mol
Exact Mass402.95
IUPAC Name2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid
SMILESCc1c(CCNC(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br
InChIInChI=1S/C14H14BrNO4S2/c1-9-11(7-8-16-14(17)18)21-13(12(9)15)22(19,20)10-5-3-2-4-6-10/h2-6,16H,7-8H2,1H3,(H,17,18)
InChIKeyIMBZGTSYSQQCCR-UHFFFAOYSA-N
XLogP3.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-Bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid
CID 68923949
2-[4-Bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid
CID 68924788
2-(5-Bromo-4-phenylthiophen-2-yl)ethylcarbamic acid
CID 68411203
tert-butyl N-[[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl]-N-methylcarbamate;carbamic acid
CID 68728273
[1-[5-(Benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid
CID 68728275
[1-[5-(Benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68728276
[5-(Benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid
CID 68728277
[5-(Benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68728278
[1-[5-(Benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid
CID 68729424
[1-[5-(Benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68729425
[5-(Benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid
CID 68922960
2-[5-(Benzenesulfonyl)-4-bromothiophen-2-yl]ethylcarbamic acid
CID 68922962

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid (CID 68926378) is 2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid is Cc1c(CCNC(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br.
What is the InChIKey of 2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid?
The InChIKey is IMBZGTSYSQQCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S2/c1-9-11(7-8-16-14(17)18)21-13(12(9)15)22(19,20)10-5-3-2-4-6-10/h2-6,16H,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid?
2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid has a molecular weight of 404.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]ethylcarbamic acid is sourced from PubChem (CID 68926378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).