2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C20H21BrN2O3S — CID 46616572

IUPAC2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CSc1ccc(Br)cc1)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C20H21BrN2O3S/c21-14-7-9-16(10-8-14)27-13-19(24)23-18-6-2-1-5-17(18)20(25)22-12-15-4-3-11-26-15/h1-2,5-10,15H,3-4,11-13H2,(H,22,25)(H,23,24)
InChIKeyVHRSRATZSBKNFQ-UHFFFAOYSA-N
MW449.37 g/mol
LogP4.09
Rot. Bonds7

About 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46616572) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID46616572
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CSc1ccc(Br)cc1)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C20H21BrN2O3S/c21-14-7-9-16(10-8-14)27-13-19(24)23-18-6-2-1-5-17(18)20(25)22-12-15-4-3-11-26-15/h1-2,5-10,15H,3-4,11-13H2,(H,22,25)(H,23,24)
InChIKeyVHRSRATZSBKNFQ-UHFFFAOYSA-N
XLogP4.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935365
2-(3,3-diphenylpropanoylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41168092
2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415608
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
2-(3-cyclohexylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17321079
2-[[2-(2,4-dimethylphenyl)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 133200000
2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43013876
2-[(4-fluorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7378690
2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43013855
2-[(2-methylsulfanylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 2989154
2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17051638

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 46616572) is 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(CSc1ccc(Br)cc1)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is VHRSRATZSBKNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c21-14-7-9-16(10-8-14)27-13-19(24)23-18-6-2-1-5-17(18)20(25)22-12-15-4-3-11-26-15/h1-2,5-10,15H,3-4,11-13H2,(H,22,25)(H,23,24).
What are the key properties of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 449.37 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46616572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).