[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C16H21N3O5S — CID 9496351

IUPAC[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1
InChIInChI=1S/C16H21N3O5S/c1-11-3-4-13(19(21)22)10-15(11)25(23,24)18-7-5-17(6-8-18)16(20)14-9-12(14)2/h3-4,10,12,14H,5-9H2,1-2H3/t12-,14-/m1/s1
InChIKeyGKRUGINCVYOHMQ-TZMCWYRMSA-N
MW367.43 g/mol
LogP1.39
Rot. Bonds4

About [(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone

[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 9496351) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is [(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID9496351
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1
InChIInChI=1S/C16H21N3O5S/c1-11-3-4-13(19(21)22)10-15(11)25(23,24)18-7-5-17(6-8-18)16(20)14-9-12(14)2/h3-4,10,12,14H,5-9H2,1-2H3/t12-,14-/m1/s1
InChIKeyGKRUGINCVYOHMQ-TZMCWYRMSA-N
XLogP1.39
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544
[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 9496351) is [(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1.
What is the InChIKey of [(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is GKRUGINCVYOHMQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-11-3-4-13(19(21)22)10-15(11)25(23,24)18-7-5-17(6-8-18)16(20)14-9-12(14)2/h3-4,10,12,14H,5-9H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of [(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 367.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 9496351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).