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

C14H14BrNO4S2 — CID 68926375

IUPAC[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCc1c(CN(C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br
InChIInChI=1S/C14H14BrNO4S2/c1-9-11(8-16(2)14(17)18)21-13(12(9)15)22(19,20)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyVYYWQSRJTZUNKC-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.76
Rot. Bonds4

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

[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid (PubChem CID 68926375) has the molecular formula C14H14BrNO4S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid
PubChem CID68926375
Molecular FormulaC14H14BrNO4S2
Molecular Weight404.31 g/mol
Exact Mass402.95
IUPAC Name[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCc1c(CN(C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br
InChIInChI=1S/C14H14BrNO4S2/c1-9-11(8-16(2)14(17)18)21-13(12(9)15)22(19,20)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyVYYWQSRJTZUNKC-UHFFFAOYSA-N
XLogP3.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68728278
[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68728423
benzenesulfonylbenzene;oxalic acid
CID 67897674
[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69245343
[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68924551
5-(benzenesulfonyl)-N-benzyl-N-ethylthiophene-2-carboxamide
CID 53124472
5-(benzenesulfonyl)-N,N-dimethylthiophene-2-carboxamide
CID 71920351
1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene
CID 57430787
benzenesulfonylbenzene;ethane;methanol
CID 123145310
[4-(benzenesulfonyl)-3-methylthiophen-2-yl]methanol
CID 20648938
ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate
CID 130314037
ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
CID 3334065

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid (CID 68926375) is [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid is Cc1c(CN(C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br.
What is the InChIKey of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid?
The InChIKey is VYYWQSRJTZUNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S2/c1-9-11(8-16(2)14(17)18)21-13(12(9)15)22(19,20)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid?
[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid has a molecular weight of 404.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68926375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).