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

C18H21BrN2O3S — CID 132667710

IUPACN-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)Nc1ccccc1Br)N(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C18H21BrN2O3S/c1-4-17(18(22)20-16-11-6-5-10-15(16)19)21(25(3,23)24)14-9-7-8-13(2)12-14/h5-12,17H,4H2,1-3H3,(H,20,22)
InChIKeyCOCAJZGMBIEYHI-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.94
Rot. Bonds6

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

N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 132667710) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide
PubChem CID132667710
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC NameN-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)Nc1ccccc1Br)N(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C18H21BrN2O3S/c1-4-17(18(22)20-16-11-6-5-10-15(16)19)21(25(3,23)24)14-9-7-8-13(2)12-14/h5-12,17H,4H2,1-3H3,(H,20,22)
InChIKeyCOCAJZGMBIEYHI-UHFFFAOYSA-N
XLogP3.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromophenyl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132672273
ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132669534
ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132669546
(2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 126388442
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132658860
2-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 132662341
2-methyl-3-[2-(N-methylsulfonylanilino)butanoylamino]benzamide
CID 53282974
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide
CID 132673565
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133200061
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
2-(N-methylsulfonylanilino)-N-(2-propan-2-yloxyphenyl)butanamide
CID 53282937

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide (CID 132667710) is N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide is CCC(C(=O)Nc1ccccc1Br)N(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is COCAJZGMBIEYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-4-17(18(22)20-16-11-6-5-10-15(16)19)21(25(3,23)24)14-9-7-8-13(2)12-14/h5-12,17H,4H2,1-3H3,(H,20,22).
What are the key properties of N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide?
N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 425.35 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132667710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).