N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide

C20H30N2O3S — CID 98752036

IUPACN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1C
InChIInChI=1S/C20H30N2O3S/c1-13-4-7-18(10-14(13)2)26(24,25)21-9-8-20(23)22-15(3)19-12-16-5-6-17(19)11-16/h4,7,10,15-17,19,21H,5-6,8-9,11-12H2,1-3H3,(H,22,23)/t15-,16+,17+,19+/m1/s1
InChIKeyBTIXHIAHTXHLNC-DFEOGRTESA-N
MW378.54 g/mol
LogP2.91
Rot. Bonds7

About N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide (PubChem CID 98752036) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
PubChem CID98752036
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1C
InChIInChI=1S/C20H30N2O3S/c1-13-4-7-18(10-14(13)2)26(24,25)21-9-8-20(23)22-15(3)19-12-16-5-6-17(19)11-16/h4,7,10,15-17,19,21H,5-6,8-9,11-12H2,1-3H3,(H,22,23)/t15-,16+,17+,19+/m1/s1
InChIKeyBTIXHIAHTXHLNC-DFEOGRTESA-N
XLogP2.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 19583968
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 46559225
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 98289276
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 98684025
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 98684027
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-(1-adamantyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 4009443
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 98613263
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)propanamide
CID 51159054
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-4-chlorobenzamide
CID 42908953
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-2-chlorobenzamide
CID 4834741

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide (CID 98752036) is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1C.
What is the InChIKey of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
The InChIKey is BTIXHIAHTXHLNC-DFEOGRTESA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-13-4-7-18(10-14(13)2)26(24,25)21-9-8-20(23)22-15(3)19-12-16-5-6-17(19)11-16/h4,7,10,15-17,19,21H,5-6,8-9,11-12H2,1-3H3,(H,22,23)/t15-,16+,17+,19+/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide has a molecular weight of 378.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 98752036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).