N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide

C17H14BrNO3S — CID 2228824

IUPACN-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
SMILESO=C(c1ccccc1)N(c1ccc(Br)cc1)[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C17H14BrNO3S/c18-14-6-8-15(9-7-14)19(16-10-11-23(21,22)12-16)17(20)13-4-2-1-3-5-13/h1-11,16H,12H2/t16-/m1/s1
InChIKeyLLAJCUZYXSKEAB-MRXNPFEDSA-N
MW392.27 g/mol
LogP3.41
Rot. Bonds3

About N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide

N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide (PubChem CID 2228824) has the molecular formula C17H14BrNO3S and a molecular weight of 392.27 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
PubChem CID2228824
Molecular FormulaC17H14BrNO3S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC NameN-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
SMILESO=C(c1ccccc1)N(c1ccc(Br)cc1)[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C17H14BrNO3S/c18-14-6-8-15(9-7-14)19(16-10-11-23(21,22)12-16)17(20)13-4-2-1-3-5-13/h1-11,16H,12H2/t16-/m1/s1
InChIKeyLLAJCUZYXSKEAB-MRXNPFEDSA-N
XLogP3.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)benzamide
CID 3588994
4-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 44826563
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 18880283
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 40642888
N-(4-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
CID 43954845
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 6556149
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-phenylbenzamide
CID 167768997
N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 7487536
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 7487545
4-bromo-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 41235892
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 2222051

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
The IUPAC name of N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide (CID 2228824) is N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
The canonical SMILES for N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide is O=C(c1ccccc1)N(c1ccc(Br)cc1)[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
The InChIKey is LLAJCUZYXSKEAB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14BrNO3S/c18-14-6-8-15(9-7-14)19(16-10-11-23(21,22)12-16)17(20)13-4-2-1-3-5-13/h1-11,16H,12H2/t16-/m1/s1.
What are the key properties of N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide has a molecular weight of 392.27 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide is sourced from PubChem (CID 2228824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).