4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide

C14H18BrNO2S — CID 107036757

IUPAC4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide
SMILESO=C(c1ccc(Br)cc1S)N(CCCO)C1CCC1
InChIInChI=1S/C14H18BrNO2S/c15-10-5-6-12(13(19)9-10)14(18)16(7-2-8-17)11-3-1-4-11/h5-6,9,11,17,19H,1-4,7-8H2
InChIKeyBRBNNYXFNDAZOY-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.11
Rot. Bonds5

About 4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide

4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide (PubChem CID 107036757) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide
PubChem CID107036757
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide
SMILESO=C(c1ccc(Br)cc1S)N(CCCO)C1CCC1
InChIInChI=1S/C14H18BrNO2S/c15-10-5-6-12(13(19)9-10)14(18)16(7-2-8-17)11-3-1-4-11/h5-6,9,11,17,19H,1-4,7-8H2
InChIKeyBRBNNYXFNDAZOY-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.11
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-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide
CID 107026297
2-amino-5-bromo-N-cyclobutyl-N-(3-hydroxypropyl)benzamide
CID 102864994
N-cyclobutyl-2-fluoro-4-hydroxy-N-(3-hydroxypropyl)benzamide
CID 102978235
4-bromo-N-(2-chloroethyl)-N-cyclobutyl-2-hydroxybenzamide
CID 102872665
5-amino-N-cyclobutyl-N-(3-hydroxypropyl)-2,4-dimethylbenzamide
CID 102858844
5-bromo-N-cyclobutyl-N-(3-hydroxypropyl)furan-2-carboxamide
CID 102862780
4-amino-3-bromo-N-cyclobutyl-N-(3-hydroxypropyl)benzamide
CID 102861629
4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide
CID 80658918
4-amino-N-cyclobutyl-N-(3-hydroxypropyl)-2-methoxybenzamide
CID 102858749
2-amino-N-cyclobutyl-N-(3-hydroxypropyl)-5-methoxybenzamide
CID 102858713
4-bromo-N,N-dibutyl-2-sulfanylbenzamide
CID 107022149
N-cyclobutyl-2-fluoro-N-(3-hydroxypropyl)-4-nitrobenzamide
CID 102866417

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide (CID 107036757) is 4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide is O=C(c1ccc(Br)cc1S)N(CCCO)C1CCC1.
What is the InChIKey of 4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide?
The InChIKey is BRBNNYXFNDAZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-10-5-6-12(13(19)9-10)14(18)16(7-2-8-17)11-3-1-4-11/h5-6,9,11,17,19H,1-4,7-8H2.
What are the key properties of 4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide?
4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide has a molecular weight of 344.27 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-2-sulfanylbenzamide is sourced from PubChem (CID 107036757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).