[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

C22H28N4O6S — CID 98307260

IUPAC[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N4O6S/c27-22(19-14-16-1-2-17(19)13-16)24-7-5-23(6-8-24)20-4-3-18(15-21(20)26(28)29)33(30,31)25-9-11-32-12-10-25/h1-4,15-17,19H,5-14H2/t16-,17-,19-/m0/s1
InChIKeyJKSHFTRABXVTEE-LNLFQRSKSA-N
MW476.56 g/mol
LogP1.48
Rot. Bonds5

About [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone

[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 98307260) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID98307260
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N4O6S/c27-22(19-14-16-1-2-17(19)13-16)24-7-5-23(6-8-24)20-4-3-18(15-21(20)26(28)29)33(30,31)25-9-11-32-12-10-25/h1-4,15-17,19H,5-14H2/t16-,17-,19-/m0/s1
InChIKeyJKSHFTRABXVTEE-LNLFQRSKSA-N
XLogP1.48
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 11915596
2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]phenol
CID 4811270
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
(4-ethylphenyl)-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 26559343
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952
[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55346931
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
N-cyclopropyl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]propanamide
CID 24587949
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
N-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 4242664
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone (CID 98307260) is [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is O=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is JKSHFTRABXVTEE-LNLFQRSKSA-N. The full InChI is InChI=1S/C22H28N4O6S/c27-22(19-14-16-1-2-17(19)13-16)24-7-5-23(6-8-24)20-4-3-18(15-21(20)26(28)29)33(30,31)25-9-11-32-12-10-25/h1-4,15-17,19H,5-14H2/t16-,17-,19-/m0/s1.
What are the key properties of [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone?
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 476.56 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 98307260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).