[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid

C18H23BrN2O6S2 — CID 68729426

IUPAC[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Br)c(S(=O)(=O)c2ccccc2)s1)C(=O)O.NC(=O)O
InChIInChI=1S/C17H20BrNO4S2.CH3NO2/c1-17(2,3)11-19(16(20)21)10-12-9-14(18)15(24-12)25(22,23)13-7-5-4-6-8-13;2-1(3)4/h4-9H,10-11H2,1-3H3,(H,20,21);2H2,(H,3,4)
InChIKeyQMLRNNKBZDVVRG-UHFFFAOYSA-N
MW507.43 g/mol
LogP4.49
Rot. Bonds5

About [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid

[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid (PubChem CID 68729426) has the molecular formula C18H23BrN2O6S2 and a molecular weight of 507.43 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid
PubChem CID68729426
Molecular FormulaC18H23BrN2O6S2
Molecular Weight507.43 g/mol
Exact Mass506.02
IUPAC Name[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Br)c(S(=O)(=O)c2ccccc2)s1)C(=O)O.NC(=O)O
InChIInChI=1S/C17H20BrNO4S2.CH3NO2/c1-17(2,3)11-19(16(20)21)10-12-9-14(18)15(24-12)25(22,23)13-7-5-4-6-8-13;2-1(3)4/h4-9H,10-11H2,1-3H3,(H,20,21);2H2,(H,3,4)
InChIKeyQMLRNNKBZDVVRG-UHFFFAOYSA-N
XLogP4.49
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid?
The IUPAC name of [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid (CID 68729426) is [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid.
What is the SMILES notation for [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid?
The canonical SMILES for [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid is CC(C)(C)CN(Cc1cc(Br)c(S(=O)(=O)c2ccccc2)s1)C(=O)O.NC(=O)O.
What is the InChIKey of [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid?
The InChIKey is QMLRNNKBZDVVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4S2.CH3NO2/c1-17(2,3)11-19(16(20)21)10-12-9-14(18)15(24-12)25(22,23)13-7-5-4-6-8-13;2-1(3)4/h4-9H,10-11H2,1-3H3,(H,20,21);2H2,(H,3,4).
What are the key properties of [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid?
[5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid has a molecular weight of 507.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-4-bromothiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid is sourced from PubChem (CID 68729426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).