4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide

C22H20BrNO3S — CID 40851191

IUPAC4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
SMILESO=C(c1ccc(Br)cc1)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H20BrNO3S/c23-19-10-8-17(9-11-19)22(25)24(20-12-13-28(26,27)15-20)14-18-6-3-5-16-4-1-2-7-21(16)18/h1-11,20H,12-15H2/t20-/m0/s1
InChIKeyZZKVUJIFIQRETL-FQEVSTJZSA-N
MW458.38 g/mol
LogP4.43
Rot. Bonds4

About 4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide

4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide (PubChem CID 40851191) has the molecular formula C22H20BrNO3S and a molecular weight of 458.38 g/mol. Its IUPAC name is 4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
PubChem CID40851191
Molecular FormulaC22H20BrNO3S
Molecular Weight458.38 g/mol
Exact Mass457.03
IUPAC Name4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
SMILESO=C(c1ccc(Br)cc1)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H20BrNO3S/c23-19-10-8-17(9-11-19)22(25)24(20-12-13-28(26,27)15-20)14-18-6-3-5-16-4-1-2-7-21(16)18/h1-11,20H,12-15H2/t20-/m0/s1
InChIKeyZZKVUJIFIQRETL-FQEVSTJZSA-N
XLogP4.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851276
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851165
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851294
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide
CID 40851257
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
CID 40851271
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 42278598
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3518167
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835680

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide?
The IUPAC name of 4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide (CID 40851191) is 4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide is O=C(c1ccc(Br)cc1)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide?
The InChIKey is ZZKVUJIFIQRETL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20BrNO3S/c23-19-10-8-17(9-11-19)22(25)24(20-12-13-28(26,27)15-20)14-18-6-3-5-16-4-1-2-7-21(16)18/h1-11,20H,12-15H2/t20-/m0/s1.
What are the key properties of 4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide?
4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide has a molecular weight of 458.38 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide is sourced from PubChem (CID 40851191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).