N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide

C16H15BrClNO4S — CID 42278413

IUPACN-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H15BrClNO4S/c17-15-6-5-14(23-15)9-19(13-7-8-24(21,22)10-13)16(20)11-1-3-12(18)4-2-11/h1-6,13H,7-10H2/t13-/m1/s1
InChIKeyCUPBQKNYJZVQCH-CYBMUJFWSA-N
MW432.72 g/mol
LogP3.53
Rot. Bonds4

About N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide

N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 42278413) has the molecular formula C16H15BrClNO4S and a molecular weight of 432.72 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID42278413
Molecular FormulaC16H15BrClNO4S
Molecular Weight432.72 g/mol
Exact Mass430.96
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H15BrClNO4S/c17-15-6-5-14(23-15)9-19(13-7-8-24(21,22)10-13)16(20)11-1-3-12(18)4-2-11/h1-6,13H,7-10H2/t13-/m1/s1
InChIKeyCUPBQKNYJZVQCH-CYBMUJFWSA-N
XLogP3.53
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.72
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]benzamide
CID 19243879
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
CID 40986019
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 42278603
N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 35127796
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
CID 19244185
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-diphenylacetamide
CID 42278660

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (CID 42278413) is N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is O=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is CUPBQKNYJZVQCH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15BrClNO4S/c17-15-6-5-14(23-15)9-19(13-7-8-24(21,22)10-13)16(20)11-1-3-12(18)4-2-11/h1-6,13H,7-10H2/t13-/m1/s1.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 432.72 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 42278413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).