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

C19H25BrN2O6S2 — CID 68728277

IUPAC[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid
SMILESCc1c(CN(CC(C)(C)C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br.NC(=O)O
InChIInChI=1S/C18H22BrNO4S2.CH3NO2/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;2-1(3)4/h5-9H,10-11H2,1-4H3,(H,21,22);2H2,(H,3,4)
InChIKeyPBSJYEXHQXNFNI-UHFFFAOYSA-N
MW521.46 g/mol
LogP4.80
Rot. Bonds5

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

[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid (PubChem CID 68728277) has the molecular formula C19H25BrN2O6S2 and a molecular weight of 521.46 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid
PubChem CID68728277
Molecular FormulaC19H25BrN2O6S2
Molecular Weight521.46 g/mol
Exact Mass520.03
IUPAC Name[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid
SMILESCc1c(CN(CC(C)(C)C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br.NC(=O)O
InChIInChI=1S/C18H22BrNO4S2.CH3NO2/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;2-1(3)4/h5-9H,10-11H2,1-4H3,(H,21,22);2H2,(H,3,4)
InChIKeyPBSJYEXHQXNFNI-UHFFFAOYSA-N
XLogP4.80
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid?
The IUPAC name of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid (CID 68728277) is [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid.
What is the SMILES notation for [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid?
The canonical SMILES for [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid is Cc1c(CN(CC(C)(C)C)C(=O)O)sc(S(=O)(=O)c2ccccc2)c1Br.NC(=O)O.
What is the InChIKey of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid?
The InChIKey is PBSJYEXHQXNFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4S2.CH3NO2/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;2-1(3)4/h5-9H,10-11H2,1-4H3,(H,21,22);2H2,(H,3,4).
What are the key properties of [5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid?
[5-(benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid;carbamic acid has a molecular weight of 521.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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;carbamic acid is sourced from PubChem (CID 68728277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).