N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide

C18H18BrNO2S — CID 55594001

IUPACN-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide
SMILESCS(=O)c1ccc(C(=O)N(Cc2cccc(Br)c2)C2CC2)cc1
InChIInChI=1S/C18H18BrNO2S/c1-23(22)17-9-5-14(6-10-17)18(21)20(16-7-8-16)12-13-3-2-4-15(19)11-13/h2-6,9-11,16H,7-8,12H2,1H3
InChIKeyKNOAEIHHORXZCL-UHFFFAOYSA-N
MW392.32 g/mol
LogP3.99
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide

N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide (PubChem CID 55594001) has the molecular formula C18H18BrNO2S and a molecular weight of 392.32 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide
PubChem CID55594001
Molecular FormulaC18H18BrNO2S
Molecular Weight392.32 g/mol
Exact Mass391.02
IUPAC NameN-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide
SMILESCS(=O)c1ccc(C(=O)N(Cc2cccc(Br)c2)C2CC2)cc1
InChIInChI=1S/C18H18BrNO2S/c1-23(22)17-9-5-14(6-10-17)18(21)20(16-7-8-16)12-13-3-2-4-15(19)11-13/h2-6,9-11,16H,7-8,12H2,1H3
InChIKeyKNOAEIHHORXZCL-UHFFFAOYSA-N
XLogP3.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 660055
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CID 3815810
CID 3815810
CID 3092802
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CID 42945982
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CID 49716248
CID 49716248
CID 41003214
CID 41003214
CID 99623716
CID 99623716
CID 59365466
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CID 12174788
CID 12174788

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide (CID 55594001) is N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide is CS(=O)c1ccc(C(=O)N(Cc2cccc(Br)c2)C2CC2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide?
The InChIKey is KNOAEIHHORXZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2S/c1-23(22)17-9-5-14(6-10-17)18(21)20(16-7-8-16)12-13-3-2-4-15(19)11-13/h2-6,9-11,16H,7-8,12H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide?
N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide has a molecular weight of 392.32 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide is sourced from PubChem (CID 55594001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).