2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide

C18H17BrN2O4S — CID 95574617

IUPAC2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1Br
InChIInChI=1S/C18H17BrN2O4S/c19-15-7-3-1-5-13(15)17(22)21-16-8-4-2-6-14(16)18(23)20-12-9-10-26(24,25)11-12/h1-8,12H,9-11H2,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyOVZXRXSEZBVVBG-LBPRGKRZSA-N
MW437.32 g/mol
LogP2.62
Rot. Bonds4

About 2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide

2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 95574617) has the molecular formula C18H17BrN2O4S and a molecular weight of 437.32 g/mol. Its IUPAC name is 2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID95574617
Molecular FormulaC18H17BrN2O4S
Molecular Weight437.32 g/mol
Exact Mass436.01
IUPAC Name2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1Br
InChIInChI=1S/C18H17BrN2O4S/c19-15-7-3-1-5-13(15)17(22)21-16-8-4-2-6-14(16)18(23)20-12-9-10-26(24,25)11-12/h1-8,12H,9-11H2,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyOVZXRXSEZBVVBG-LBPRGKRZSA-N
XLogP2.62
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
3-bromo-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 103980277
2-anilino-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 27710336
N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53008932
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide
CID 107020744
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 124606142
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026542
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (CID 95574617) is 2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is O=C(Nc1ccccc1C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1Br.
What is the InChIKey of 2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is OVZXRXSEZBVVBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17BrN2O4S/c19-15-7-3-1-5-13(15)17(22)21-16-8-4-2-6-14(16)18(23)20-12-9-10-26(24,25)11-12/h1-8,12H,9-11H2,(H,20,23)(H,21,22)/t12-/m0/s1.
What are the key properties of 2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 437.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 95574617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).