5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide

C16H20ClN3O4S — CID 11923508

IUPAC5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)NNC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)ccc1Cl
InChIInChI=1S/C16H20ClN3O4S/c17-13-4-3-11(7-14(13)25(18,23)24)16(22)20-19-15(21)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,19,21)(H,20,22)(H2,18,23,24)/t9-,10+,12+/m0/s1
InChIKeyOLBVMAABYREGOD-HOSYDEDBSA-N
MW385.87 g/mol
LogP1.57
Rot. Bonds4

About 5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide

5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide (PubChem CID 11923508) has the molecular formula C16H20ClN3O4S and a molecular weight of 385.87 g/mol. Its IUPAC name is 5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide
PubChem CID11923508
Molecular FormulaC16H20ClN3O4S
Molecular Weight385.87 g/mol
Exact Mass385.09
IUPAC Name5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)NNC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)ccc1Cl
InChIInChI=1S/C16H20ClN3O4S/c17-13-4-3-11(7-14(13)25(18,23)24)16(22)20-19-15(21)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,19,21)(H,20,22)(H2,18,23,24)/t9-,10+,12+/m0/s1
InChIKeyOLBVMAABYREGOD-HOSYDEDBSA-N
XLogP1.57
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 51.57
H-Bond Donors ≤ 53
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,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 18557291
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 11940962
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 11919731
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
CID 11919734
N'-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]pyridine-4-carbohydrazide
CID 98605976
3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 11944467
[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42912813
2-chloro-5-[[3-(4-ethylphenyl)propanoylamino]carbamoyl]benzenesulfonamide
CID 9428545
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 11944444
N'-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 9472433
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932785
4-chloro-N-methyl-3-sulfamoylbenzamide
CID 60637185

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide (CID 11923508) is 5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide is NS(=O)(=O)c1cc(C(=O)NNC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)ccc1Cl.
What is the InChIKey of 5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide?
The InChIKey is OLBVMAABYREGOD-HOSYDEDBSA-N. The full InChI is InChI=1S/C16H20ClN3O4S/c17-13-4-3-11(7-14(13)25(18,23)24)16(22)20-19-15(21)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,19,21)(H,20,22)(H2,18,23,24)/t9-,10+,12+/m0/s1.
What are the key properties of 5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide?
5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide has a molecular weight of 385.87 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 11923508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).