N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide

C18H17BrClNO3S — CID 41027288

IUPACN-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H17BrClNO3S/c19-14-5-3-4-13(10-14)11-21(15-8-9-25(23,24)12-15)18(22)16-6-1-2-7-17(16)20/h1-7,10,15H,8-9,11-12H2/t15-/m0/s1
InChIKeyJOXZNDODVOEITG-HNNXBMFYSA-N
MW442.76 g/mol
LogP3.93
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide

N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 41027288) has the molecular formula C18H17BrClNO3S and a molecular weight of 442.76 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID41027288
Molecular FormulaC18H17BrClNO3S
Molecular Weight442.76 g/mol
Exact Mass440.98
IUPAC NameN-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H17BrClNO3S/c19-14-5-3-4-13(10-14)11-21(15-8-9-25(23,24)12-15)18(22)16-6-1-2-7-17(16)20/h1-7,10,15H,8-9,11-12H2/t15-/m0/s1
InChIKeyJOXZNDODVOEITG-HNNXBMFYSA-N
XLogP3.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.76
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 3794027
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27315980
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3518167
N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 125434364
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 41027822
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 40643577
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-hydroxybenzamide
CID 112817182
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 40850732
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]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (CID 41027288) is N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is O=C(c1ccccc1Cl)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is JOXZNDODVOEITG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17BrClNO3S/c19-14-5-3-4-13(10-14)11-21(15-8-9-25(23,24)12-15)18(22)16-6-1-2-7-17(16)20/h1-7,10,15H,8-9,11-12H2/t15-/m0/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 442.76 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 41027288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).