N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C18H18BrFN2O3S — CID 46450377

IUPACN-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cc(Br)ccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18BrFN2O3S/c1-12-10-14(19)5-7-16(12)21-18(23)13-4-6-15(20)17(11-13)26(24,25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,23)
InChIKeyFYSUTNJHNUVDBE-UHFFFAOYSA-N
MW441.32 g/mol
LogP3.93
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 46450377) has the molecular formula C18H18BrFN2O3S and a molecular weight of 441.32 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID46450377
Molecular FormulaC18H18BrFN2O3S
Molecular Weight441.32 g/mol
Exact Mass440.02
IUPAC NameN-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cc(Br)ccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18BrFN2O3S/c1-12-10-14(19)5-7-16(12)21-18(23)13-4-6-15(20)17(11-13)26(24,25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,23)
InChIKeyFYSUTNJHNUVDBE-UHFFFAOYSA-N
XLogP3.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-2-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9003684
methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26864762
N-(4-bromo-2-fluorophenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 2711558
N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92647835
N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55896344
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55669763
4-fluoro-N-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3275798

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 46450377) is N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is Cc1cc(Br)ccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is FYSUTNJHNUVDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O3S/c1-12-10-14(19)5-7-16(12)21-18(23)13-4-6-15(20)17(11-13)26(24,25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,23).
What are the key properties of N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 441.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 46450377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).