N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C25H31N3O5S — CID 36541986

IUPACN-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C25H31N3O5S/c1-17(2)23(25(30)26-21-10-9-18-5-3-6-19(18)15-21)27-24(29)20-7-4-8-22(16-20)34(31,32)28-11-13-33-14-12-28/h4,7-10,15-17,23H,3,5-6,11-14H2,1-2H3,(H,26,30)(H,27,29)/t23-/m0/s1
InChIKeyOGSUUKHZHKPNFR-QHCPKHFHSA-N
MW485.61 g/mol
LogP2.59
Rot. Bonds7

About N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 36541986) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID36541986
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C25H31N3O5S/c1-17(2)23(25(30)26-21-10-9-18-5-3-6-19(18)15-21)27-24(29)20-7-4-8-22(16-20)34(31,32)28-11-13-33-14-12-28/h4,7-10,15-17,23H,3,5-6,11-14H2,1-2H3,(H,26,30)(H,27,29)/t23-/m0/s1
InChIKeyOGSUUKHZHKPNFR-QHCPKHFHSA-N
XLogP2.59
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 3396838
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CID 35018899
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2565101
N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2093007
ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate
CID 4832026
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CID 27886460
N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041
N-[3-methyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55387235
N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 24537089
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 4690629
N-[(2S)-1-[(2-hydroxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55929660

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 36541986) is N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is OGSUUKHZHKPNFR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-17(2)23(25(30)26-21-10-9-18-5-3-6-19(18)15-21)27-24(29)20-7-4-8-22(16-20)34(31,32)28-11-13-33-14-12-28/h4,7-10,15-17,23H,3,5-6,11-14H2,1-2H3,(H,26,30)(H,27,29)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 485.61 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 36541986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).