N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide

C16H16BrNO4S — CID 3794027

IUPACN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
SMILESO=C(c1ccco1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H16BrNO4S/c17-13-4-1-3-12(9-13)10-18(14-6-8-23(20,21)11-14)16(19)15-5-2-7-22-15/h1-5,7,9,14H,6,8,10-11H2
InChIKeyNPRBHBQSSNCOBK-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.87
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide

N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide (PubChem CID 3794027) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
PubChem CID3794027
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
SMILESO=C(c1ccco1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H16BrNO4S/c17-13-4-1-3-12(9-13)10-18(14-6-8-23(20,21)11-14)16(19)15-5-2-7-22-15/h1-5,7,9,14H,6,8,10-11H2
InChIKeyNPRBHBQSSNCOBK-UHFFFAOYSA-N
XLogP2.87
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3794085
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 41027288
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3518167
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 40643700
N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 125434364
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide
CID 7378482
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 40850732
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 41027822
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 41057775
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 41003753

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide (CID 3794027) is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide is O=C(c1ccco1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The InChIKey is NPRBHBQSSNCOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c17-13-4-1-3-12(9-13)10-18(14-6-8-23(20,21)11-14)16(19)15-5-2-7-22-15/h1-5,7,9,14H,6,8,10-11H2.
What are the key properties of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide has a molecular weight of 398.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide is sourced from PubChem (CID 3794027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).