N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide

C18H20BrClN2O3S — CID 100771740

IUPACN-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1c(Cl)cccc1N(CCCC(=O)Nc1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C18H20BrClN2O3S/c1-13-16(20)8-4-9-17(13)22(26(2,24)25)11-5-10-18(23)21-15-7-3-6-14(19)12-15/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,23)
InChIKeyLYJIFLOSGYHUBC-UHFFFAOYSA-N
MW459.79 g/mol
LogP4.60
Rot. Bonds7

About N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide

N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 100771740) has the molecular formula C18H20BrClN2O3S and a molecular weight of 459.79 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID100771740
Molecular FormulaC18H20BrClN2O3S
Molecular Weight459.79 g/mol
Exact Mass458.01
IUPAC NameN-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1c(Cl)cccc1N(CCCC(=O)Nc1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C18H20BrClN2O3S/c1-13-16(20)8-4-9-17(13)22(26(2,24)25)11-5-10-18(23)21-15-7-3-6-14(19)12-15/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,23)
InChIKeyLYJIFLOSGYHUBC-UHFFFAOYSA-N
XLogP4.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.79
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53287672
3-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 113144019
N-(3-bromophenyl)-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 2290391
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylphenyl)butanamide
CID 53281001
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 100765181
dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate
CID 100743483
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 53287737
methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53288631
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 126137609
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287837
N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 53286543
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132553

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide (CID 100771740) is N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide is Cc1c(Cl)cccc1N(CCCC(=O)Nc1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is LYJIFLOSGYHUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2O3S/c1-13-16(20)8-4-9-17(13)22(26(2,24)25)11-5-10-18(23)21-15-7-3-6-14(19)12-15/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 459.79 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100771740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).