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

N-[(3-bromophenyl)methyl]-N-cyclopropyl-3,4-dimethoxybenzamide
CID 55583180
N-[(3-bromophenyl)methyl]-N-cyclopropyl-1H-pyrazole-4-carboxamide
CID 122131882
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-hydroxybenzamide
CID 112817182
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)-4-methoxybenzamide
CID 3518167
N-[(3-bromophenyl)methyl]-N-cyclopropyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 55583076
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(methylamino)acetamide;hydrochloride
CID 119715240
N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide
CID 43460527
3-bromo-N-cyclopropyl-N-ethylbenzamide
CID 43243353
3-bromo-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzamide
CID 51889465
N-[(3-bromophenyl)methyl]-N-cyclopropyl-5-(methoxymethyl)furan-2-carboxamide
CID 78851933
N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]benzamide
CID 64592060

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).