[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid

C13H12BrNO4S2 — CID 68922960

IUPAC[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Br)c(S(=O)(=O)c2ccccc2)s1)C(=O)O
InChIInChI=1S/C13H12BrNO4S2/c1-15(13(16)17)8-9-7-11(14)12(20-9)21(18,19)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyMKDVDJJKTRPEEM-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.45
Rot. Bonds4

About [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid

[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid (PubChem CID 68922960) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid
PubChem CID68922960
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Br)c(S(=O)(=O)c2ccccc2)s1)C(=O)O
InChIInChI=1S/C13H12BrNO4S2/c1-15(13(16)17)8-9-7-11(14)12(20-9)21(18,19)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyMKDVDJJKTRPEEM-UHFFFAOYSA-N
XLogP3.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid (CID 68922960) is [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid is CN(Cc1cc(Br)c(S(=O)(=O)c2ccccc2)s1)C(=O)O.
What is the InChIKey of [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid?
The InChIKey is MKDVDJJKTRPEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-15(13(16)17)8-9-7-11(14)12(20-9)21(18,19)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid?
[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid has a molecular weight of 390.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68922960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).