4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide

C12H14BrNO2S — CID 107026297

IUPAC4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide
SMILESO=C(c1ccc(Br)cc1S)N(CCO)C1CC1
InChIInChI=1S/C12H14BrNO2S/c13-8-1-4-10(11(17)7-8)12(16)14(5-6-15)9-2-3-9/h1,4,7,9,15,17H,2-3,5-6H2
InChIKeyDTRWFPOKXDMZRW-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.33
Rot. Bonds4

About 4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide

4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide (PubChem CID 107026297) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide
PubChem CID107026297
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide
SMILESO=C(c1ccc(Br)cc1S)N(CCO)C1CC1
InChIInChI=1S/C12H14BrNO2S/c13-8-1-4-10(11(17)7-8)12(16)14(5-6-15)9-2-3-9/h1,4,7,9,15,17H,2-3,5-6H2
InChIKeyDTRWFPOKXDMZRW-UHFFFAOYSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide
CID 107036757
2-amino-4-bromo-N-cyclopropyl-N-(2-methoxyethyl)benzamide
CID 79720140
3-amino-5-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-methylbenzamide
CID 114011338
3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid
CID 60845609
3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid
CID 60845778
2-amino-5-bromo-N-cyclopropyl-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 62187031
2-amino-5-bromo-N-cyclobutyl-N-(3-hydroxypropyl)benzamide
CID 102864994
4-bromo-N-methyl-N-propyl-2-sulfanylbenzamide
CID 107022449
2-amino-5-chloro-N-cyclopropyl-N-(2-hydroxyethyl)benzamide
CID 43575514
4-bromo-N-(4,4-dimethylcyclohexyl)-N-methyl-2-sulfanylbenzamide
CID 107032506
4-bromo-N-(2-chloroethyl)-N-cyclobutyl-2-hydroxybenzamide
CID 102872665
2-amino-4-bromo-N-cyclopropyl-N-(cyclopropylmethyl)benzamide
CID 79723311

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide (CID 107026297) is 4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide is O=C(c1ccc(Br)cc1S)N(CCO)C1CC1.
What is the InChIKey of 4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide?
The InChIKey is DTRWFPOKXDMZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-8-1-4-10(11(17)7-8)12(16)14(5-6-15)9-2-3-9/h1,4,7,9,15,17H,2-3,5-6H2.
What are the key properties of 4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide?
4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide has a molecular weight of 316.22 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide is sourced from PubChem (CID 107026297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).