N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide

C15H21BrN2O4S — CID 55967009

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide
SMILESCC(C)S(=O)(=O)C(C)C(=O)N(C)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C15H21BrN2O4S/c1-10(2)23(21,22)11(3)15(20)18(4)9-14(19)17-13-8-6-5-7-12(13)16/h5-8,10-11H,9H2,1-4H3,(H,17,19)
InChIKeySOCAUKFJOFEGCT-UHFFFAOYSA-N
MW405.31 g/mol
LogP2.06
Rot. Bonds6

About N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide

N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide (PubChem CID 55967009) has the molecular formula C15H21BrN2O4S and a molecular weight of 405.31 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide
PubChem CID55967009
Molecular FormulaC15H21BrN2O4S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide
SMILESCC(C)S(=O)(=O)C(C)C(=O)N(C)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C15H21BrN2O4S/c1-10(2)23(21,22)11(3)15(20)18(4)9-14(19)17-13-8-6-5-7-12(13)16/h5-8,10-11H,9H2,1-4H3,(H,17,19)
InChIKeySOCAUKFJOFEGCT-UHFFFAOYSA-N
XLogP2.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 47097234
2-acetamido-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylpropanamide
CID 78772998
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503
N-[2-(2-bromoanilino)-2-oxoethyl]-2-(diethylamino)-N-methyl-2-phenylacetamide
CID 56538781
N-(2-bromophenyl)-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 30169089
N-(2-bromophenyl)-2-[3-(dimethylamino)propyl-methylsulfonylamino]acetamide
CID 113150212
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylpentanamide
CID 27800739
3-[[2-(2-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840353
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78788147
2-amino-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-(oxan-4-yl)acetamide
CID 120783894
methyl N-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]acetyl]carbamate
CID 9252610
2-amino-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-(oxan-4-yl)acetamide;hydrochloride
CID 120783893

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide (CID 55967009) is N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide is CC(C)S(=O)(=O)C(C)C(=O)N(C)CC(=O)Nc1ccccc1Br.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide?
The InChIKey is SOCAUKFJOFEGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4S/c1-10(2)23(21,22)11(3)15(20)18(4)9-14(19)17-13-8-6-5-7-12(13)16/h5-8,10-11H,9H2,1-4H3,(H,17,19).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide has a molecular weight of 405.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-propan-2-ylsulfonylpropanamide is sourced from PubChem (CID 55967009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).