[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C18H22BrNO4S2 — CID 68728278

IUPAC[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCc1c(CN(CC(C)(C)C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br
InChIInChI=1S/C18H22BrNO4S2/c1-12-14(10-20(17(21)22)11-18(2,3)4)25-16(15(12)19)26(23,24)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,21,22)
InChIKeyDBCSGGRKGKCMEU-UHFFFAOYSA-N
MW460.42 g/mol
LogP5.18
Rot. Bonds5

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

[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 68728278) has the molecular formula C18H22BrNO4S2 and a molecular weight of 460.42 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID68728278
Molecular FormulaC18H22BrNO4S2
Molecular Weight460.42 g/mol
Exact Mass459.02
IUPAC Name[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCc1c(CN(CC(C)(C)C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br
InChIInChI=1S/C18H22BrNO4S2/c1-12-14(10-20(17(21)22)11-18(2,3)4)25-16(15(12)19)26(23,24)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,21,22)
InChIKeyDBCSGGRKGKCMEU-UHFFFAOYSA-N
XLogP5.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-methylcarbamic acid
CID 68926375
[5-(benzenesulfonyl)-4-(2-fluoro-3-pyridinyl)-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68728423
[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 66924811
(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
CID 66924992
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]carbamic acid;1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]-N-methylmethanamine;dihydrochloride
CID 68730318
[5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 66974528
5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
CID 87729079
5-(benzenesulfonyl)-N-benzyl-N-ethylthiophene-2-carboxamide
CID 53124472
1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene
CID 57430787
N-(2,2-dimethylpropyl)-N-ethylbenzamide;ethane
CID 142910544
[4-(benzenesulfonyl)-3-methylthiophen-2-yl]methanol
CID 20648938
2-(4-bromophenyl)ethyl-(2,2-dimethylpropyl)carbamic acid
CID 67194678

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 68728278) is [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid is Cc1c(CN(CC(C)(C)C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br.
What is the InChIKey of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is DBCSGGRKGKCMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4S2/c1-12-14(10-20(17(21)22)11-18(2,3)4)25-16(15(12)19)26(23,24)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,21,22).
What are the key properties of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 460.42 g/mol, XLogP of 5.18, 5 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-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 68728278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).