N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide

C25H39N3O4S — CID 98399077

IUPACN-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)C(C)C)c1
InChIInChI=1S/C25H39N3O4S/c1-6-28(7-2)33(31,32)21-10-8-9-20(15-21)24(29)27-23(16(3)4)25(30)26-17(5)22-14-18-11-12-19(22)13-18/h8-10,15-19,22-23H,6-7,11-14H2,1-5H3,(H,26,30)(H,27,29)/t17-,18+,19+,22-,23+/m0/s1
InChIKeyDHDUDGLZWACJAD-ASXKRPDZSA-N
MW477.67 g/mol
LogP3.41
Rot. Bonds10

About N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide

N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide (PubChem CID 98399077) has the molecular formula C25H39N3O4S and a molecular weight of 477.67 g/mol. Its IUPAC name is N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
PubChem CID98399077
Molecular FormulaC25H39N3O4S
Molecular Weight477.67 g/mol
Exact Mass477.27
IUPAC NameN-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)C(C)C)c1
InChIInChI=1S/C25H39N3O4S/c1-6-28(7-2)33(31,32)21-10-8-9-20(15-21)24(29)27-23(16(3)4)25(30)26-17(5)22-14-18-11-12-19(22)13-18/h8-10,15-19,22-23H,6-7,11-14H2,1-5H3,(H,26,30)(H,27,29)/t17-,18+,19+,22-,23+/m0/s1
InChIKeyDHDUDGLZWACJAD-ASXKRPDZSA-N
XLogP3.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide with MolForge

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Related Compounds

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-3-(diethylsulfamoyl)benzamide
CID 129376494
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(cyclopropylsulfamoyl)benzamide
CID 98785453
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 124720169
N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2126506
N-[(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 98684028
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide
CID 55373507
3-(diethylsulfamoyl)-N-[(2R)-1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2085095
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530673
N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55944466
3-(diethylsulfamoyl)-N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2110705
3-(diethylsulfamoyl)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2488897

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide (CID 98399077) is N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)C(C)C)c1.
What is the InChIKey of N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The InChIKey is DHDUDGLZWACJAD-ASXKRPDZSA-N. The full InChI is InChI=1S/C25H39N3O4S/c1-6-28(7-2)33(31,32)21-10-8-9-20(15-21)24(29)27-23(16(3)4)25(30)26-17(5)22-14-18-11-12-19(22)13-18/h8-10,15-19,22-23H,6-7,11-14H2,1-5H3,(H,26,30)(H,27,29)/t17-,18+,19+,22-,23+/m0/s1.
What are the key properties of N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide has a molecular weight of 477.67 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 98399077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).