N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide

C22H26N2O2S — CID 98186761

IUPACN-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide
SMILESC[C@H](/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C22H26N2O2S/c1-16(21-15-17-12-13-19(21)14-17)23-22(18-8-4-2-5-9-18)24-27(25,26)20-10-6-3-7-11-20/h2-11,16-17,19,21H,12-15H2,1H3,(H,23,24)/t16-,17+,19+,21-/m0/s1
InChIKeyVQRLBWJYBZGWPM-DIJFTKHXSA-N
MW382.53 g/mol
LogP4.24
Rot. Bonds5

About N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide

N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide (PubChem CID 98186761) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide
PubChem CID98186761
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide
SMILESC[C@H](/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C22H26N2O2S/c1-16(21-15-17-12-13-19(21)14-17)23-22(18-8-4-2-5-9-18)24-27(25,26)20-10-6-3-7-11-20/h2-11,16-17,19,21H,12-15H2,1H3,(H,23,24)/t16-,17+,19+,21-/m0/s1
InChIKeyVQRLBWJYBZGWPM-DIJFTKHXSA-N
XLogP4.24
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(benzenesulfonyl)-N'-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide
CID 98186762
N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]benzamide
CID 98606587
3-acetyl-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98348707
3-acetyl-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98348700
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(cyclopropylsulfamoyl)benzamide
CID 98785453
(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate
CID 7472553
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
CID 98371302
4-(benzenesulfonamido)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 11899057
4-amino-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98148800
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 19681517
4-amino-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98055018
(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine
CID 50930527

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide?
The IUPAC name of N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide (CID 98186761) is N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide.
What is the SMILES notation for N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide?
The canonical SMILES for N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide is C[C@H](/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1)[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide?
The InChIKey is VQRLBWJYBZGWPM-DIJFTKHXSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-16(21-15-17-12-13-19(21)14-17)23-22(18-8-4-2-5-9-18)24-27(25,26)20-10-6-3-7-11-20/h2-11,16-17,19,21H,12-15H2,1H3,(H,23,24)/t16-,17+,19+,21-/m0/s1.
What are the key properties of N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide?
N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide has a molecular weight of 382.53 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 98186761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).