2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

C22H25BrN2O4S — CID 60554820

IUPAC2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)NCc1ccc2c(c1)CCC2
InChIInChI=1S/C22H25BrN2O4S/c1-30(28,29)12-11-20(25-21(26)18-7-2-3-8-19(18)23)22(27)24-14-15-9-10-16-5-4-6-17(16)13-15/h2-3,7-10,13,20H,4-6,11-12,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyABMGSEXQXTYLJC-UHFFFAOYSA-N
MW493.42 g/mol
LogP2.79
Rot. Bonds8

About 2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 60554820) has the molecular formula C22H25BrN2O4S and a molecular weight of 493.42 g/mol. Its IUPAC name is 2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID60554820
Molecular FormulaC22H25BrN2O4S
Molecular Weight493.42 g/mol
Exact Mass492.07
IUPAC Name2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)NCc1ccc2c(c1)CCC2
InChIInChI=1S/C22H25BrN2O4S/c1-30(28,29)12-11-20(25-21(26)18-7-2-3-8-19(18)23)22(27)24-14-15-9-10-16-5-4-6-17(16)13-15/h2-3,7-10,13,20H,4-6,11-12,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyABMGSEXQXTYLJC-UHFFFAOYSA-N
XLogP2.79
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 29206363
2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 55447239
ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364
benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 45355349
(4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 45355350
2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide
CID 40854688
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9036147
[1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 24501013
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9270486
(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 43056517
2-bromo-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 2673412
4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide
CID 112817006

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 60554820) is 2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is CS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)NCc1ccc2c(c1)CCC2.
What is the InChIKey of 2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ABMGSEXQXTYLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4S/c1-30(28,29)12-11-20(25-21(26)18-7-2-3-8-19(18)23)22(27)24-14-15-9-10-16-5-4-6-17(16)13-15/h2-3,7-10,13,20H,4-6,11-12,14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 493.42 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 60554820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).