[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

C22H24N2O6S — CID 98449012

IUPAC[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESC[C@H](NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H24N2O6S/c1-14(21-12-15-5-6-17(21)11-15)23-22(25)16-7-9-19(10-8-16)30-31(28,29)20-4-2-3-18(13-20)24(26)27/h2-4,7-10,13-15,17,21H,5-6,11-12H2,1H3,(H,23,25)/t14-,15-,17-,21-/m0/s1
InChIKeyVOHZCDYWDYHEFK-WLNNIECUSA-N
MW444.51 g/mol
LogP3.92
Rot. Bonds7

About [4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 98449012) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is [4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID98449012
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESC[C@H](NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H24N2O6S/c1-14(21-12-15-5-6-17(21)11-15)23-22(25)16-7-9-19(10-8-16)30-31(28,29)20-4-2-3-18(13-20)24(26)27/h2-4,7-10,13-15,17,21H,5-6,11-12H2,1H3,(H,23,25)/t14-,15-,17-,21-/m0/s1
InChIKeyVOHZCDYWDYHEFK-WLNNIECUSA-N
XLogP3.92
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxy-3-nitrobenzamide
CID 129376617
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(2R)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-nitrophenoxy)propanamide
CID 98310942
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 51217175
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide
CID 98390989
[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55887041
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(cyclopropylsulfamoyl)benzamide
CID 98785453
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-cyclopentyloxybenzamide
CID 98331739
4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 98449012) is [4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate is C[C@H](NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is VOHZCDYWDYHEFK-WLNNIECUSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-14(21-12-15-5-6-17(21)11-15)23-22(25)16-7-9-19(10-8-16)30-31(28,29)20-4-2-3-18(13-20)24(26)27/h2-4,7-10,13-15,17,21H,5-6,11-12H2,1H3,(H,23,25)/t14-,15-,17-,21-/m0/s1.
What are the key properties of [4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 444.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 98449012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).