2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

C21H26BrN3O4S — CID 55447239

IUPAC2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCN(CCNC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C21H26BrN3O4S/c1-25(16-8-4-3-5-9-16)14-13-23-21(27)19(12-15-30(2,28)29)24-20(26)17-10-6-7-11-18(17)22/h3-11,19H,12-15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyDURPVSLKYMQUPW-UHFFFAOYSA-N
MW496.43 g/mol
LogP2.23
Rot. Bonds10

About 2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 55447239) has the molecular formula C21H26BrN3O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is 2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID55447239
Molecular FormulaC21H26BrN3O4S
Molecular Weight496.43 g/mol
Exact Mass495.08
IUPAC Name2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCN(CCNC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C21H26BrN3O4S/c1-25(16-8-4-3-5-9-16)14-13-23-21(27)19(12-15-30(2,28)29)24-20(26)17-10-6-7-11-18(17)22/h3-11,19H,12-15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyDURPVSLKYMQUPW-UHFFFAOYSA-N
XLogP2.23
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364
2-bromo-N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 29206363
benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 45355349
2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 60554820
[1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 24501013
(4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 45355350
(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 43056517
N-[2-(N-methylanilino)ethyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 94613823
N-[2-(N-methylanilino)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 132656451
N'-methyl-N-(2-methylsulfonylethyl)-N'-phenylethane-1,2-diamine
CID 62574258
2-bromo-3-methyl-N-[2-(N-methylanilino)ethyl]benzamide
CID 103852994
3-(2-bromophenyl)-N-[2-(N-methylanilino)ethyl]propanamide
CID 55822824

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 55447239) is 2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is CN(CCNC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccccc1Br)c1ccccc1.
What is the InChIKey of 2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is DURPVSLKYMQUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O4S/c1-25(16-8-4-3-5-9-16)14-13-23-21(27)19(12-15-30(2,28)29)24-20(26)17-10-6-7-11-18(17)22/h3-11,19H,12-15H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 496.43 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55447239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).