3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide

C11H13BrN2O3S — CID 63166117

IUPAC3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide
SMILESNC(=O)C1(Nc2ccccc2Br)CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O3S/c12-8-3-1-2-4-9(8)14-11(10(13)15)5-6-18(16,17)7-11/h1-4,14H,5-7H2,(H2,13,15)
InChIKeyJCIQXVVCYBANTK-UHFFFAOYSA-N
MW333.21 g/mol
LogP0.90
Rot. Bonds3

About 3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide

3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide (PubChem CID 63166117) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide
PubChem CID63166117
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide
SMILESNC(=O)C1(Nc2ccccc2Br)CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O3S/c12-8-3-1-2-4-9(8)14-11(10(13)15)5-6-18(16,17)7-11/h1-4,14H,5-7H2,(H2,13,15)
InChIKeyJCIQXVVCYBANTK-UHFFFAOYSA-N
XLogP0.90
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluoroanilino)-1,1-dioxothiolane-3-carboxamide
CID 63166201
3-(2-methoxyanilino)-1,1-dioxothiolane-3-carboxamide
CID 63166159
1-(2-bromoanilino)cycloheptane-1-carboxamide
CID 54891882
8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 61006229
4-(2-bromoanilino)-1-ethylpiperidine-4-carboxamide
CID 54892029
1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxamide
CID 64750715
1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide
CID 113414494
1-(2-bromoanilino)cyclohexane-1-carboxylic acid
CID 60992832
4-(2-bromoanilino)-1-ethylazepane-4-carboxamide
CID 65076343
1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxamide
CID 63166290
1-(2-bromoanilino)cyclobutane-1-carboxylic acid
CID 62389463
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of 3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide (CID 63166117) is 3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for 3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for 3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide is NC(=O)C1(Nc2ccccc2Br)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is JCIQXVVCYBANTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-8-3-1-2-4-9(8)14-11(10(13)15)5-6-18(16,17)7-11/h1-4,14H,5-7H2,(H2,13,15).
What are the key properties of 3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide?
3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 333.21 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoanilino)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 63166117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).