4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

C18H24ClN3O3S — CID 23327988

IUPAC4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)ccc1Cl
InChIInChI=1S/C18H24ClN3O3S/c1-17(2)12-7-8-18(17,3)15(10-12)21-22-16(23)11-5-6-13(19)14(9-11)26(24,25)20-4/h5-6,9,12,20H,7-8,10H2,1-4H3,(H,22,23)/b21-15-/t12-,18-/m1/s1
InChIKeyFWSQSDKVDKVSAV-FUFPAEBYSA-N
MW397.93 g/mol
LogP3.18
Rot. Bonds4

About 4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (PubChem CID 23327988) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 g/mol. Its IUPAC name is 4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.

Molecular Properties

Compound Name4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
PubChem CID23327988
Molecular FormulaC18H24ClN3O3S
Molecular Weight397.93 g/mol
Exact Mass397.12
IUPAC Name4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)ccc1Cl
InChIInChI=1S/C18H24ClN3O3S/c1-17(2)12-7-8-18(17,3)15(10-12)21-22-16(23)11-5-6-13(19)14(9-11)26(24,25)20-4/h5-6,9,12,20H,7-8,10H2,1-4H3,(H,22,23)/b21-15-/t12-,18-/m1/s1
InChIKeyFWSQSDKVDKVSAV-FUFPAEBYSA-N
XLogP3.18
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23314749
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23350614
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327886
5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
CID 23327905
3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327861
3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327864
3-nitro-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9370628
4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327983
4-chloro-N-cyclopropyl-3-(methylsulfamoyl)benzamide
CID 9165471
4-chloro-N-methyl-3-(methylsulfamoyl)benzamide
CID 19394
2-hydroxy-N-[(E)-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 25251646

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The IUPAC name of 4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (CID 23327988) is 4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.
What is the SMILES notation for 4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The canonical SMILES for 4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is CNS(=O)(=O)c1cc(C(=O)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)ccc1Cl.
What is the InChIKey of 4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The InChIKey is FWSQSDKVDKVSAV-FUFPAEBYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S/c1-17(2)12-7-8-18(17,3)15(10-12)21-22-16(23)11-5-6-13(19)14(9-11)26(24,25)20-4/h5-6,9,12,20H,7-8,10H2,1-4H3,(H,22,23)/b21-15-/t12-,18-/m1/s1.
What are the key properties of 4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide has a molecular weight of 397.93 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(methylsulfamoyl)-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is sourced from PubChem (CID 23327988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).