3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C18H25N3O4S — CID 11944467

IUPAC3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C18H25N3O4S/c1-21(2)26(24,25)16-5-3-4-14(10-16)18(23)20-19-17(22)11-15-9-12-6-7-13(15)8-12/h3-5,10,12-13,15H,6-9,11H2,1-2H3,(H,19,22)(H,20,23)/t12-,13+,15+/m0/s1
InChIKeyFSEHKVOZEMUXFA-GZBFAFLISA-N
MW379.48 g/mol
LogP1.52
Rot. Bonds5

About 3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 11944467) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID11944467
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C18H25N3O4S/c1-21(2)26(24,25)16-5-3-4-14(10-16)18(23)20-19-17(22)11-15-9-12-6-7-13(15)8-12/h3-5,10,12-13,15H,6-9,11H2,1-2H3,(H,19,22)(H,20,23)/t12-,13+,15+/m0/s1
InChIKeyFSEHKVOZEMUXFA-GZBFAFLISA-N
XLogP1.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 11919731
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 11936521
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
CID 11919734
N-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylsulfamoyl)benzamide
CID 133231330
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(dimethylsulfamoyl)benzamide
CID 125073112
N,N-dimethyl-3-[(3-methylsulfanylpropanoylamino)carbamoyl]benzenesulfonamide
CID 24639201
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275355
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 11940962
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-ethylbenzohydrazide
CID 11906552
5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide
CID 11923508
3-[[(2-cyclopentylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2712357
N'-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]pyridine-4-carbohydrazide
CID 98605976

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 11944467) is 3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c1.
What is the InChIKey of 3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FSEHKVOZEMUXFA-GZBFAFLISA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-21(2)26(24,25)16-5-3-4-14(10-16)18(23)20-19-17(22)11-15-9-12-6-7-13(15)8-12/h3-5,10,12-13,15H,6-9,11H2,1-2H3,(H,19,22)(H,20,23)/t12-,13+,15+/m0/s1.
What are the key properties of 3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 379.48 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 11944467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).