N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide

C17H20N2O5S — CID 98691157

IUPACN,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)Cc1ccc([C@H]2C[C@H]2C)o1
InChIInChI=1S/C17H20N2O5S/c1-11-5-4-6-15(19(20)21)17(11)25(22,23)18(3)10-13-7-8-16(24-13)14-9-12(14)2/h4-8,12,14H,9-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyUYKJDUSGLLLKAA-OCCSQVGLSA-N
MW364.42 g/mol
LogP3.44
Rot. Bonds6

About N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide

N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide (PubChem CID 98691157) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide
PubChem CID98691157
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)Cc1ccc([C@H]2C[C@H]2C)o1
InChIInChI=1S/C17H20N2O5S/c1-11-5-4-6-15(19(20)21)17(11)25(22,23)18(3)10-13-7-8-16(24-13)14-9-12(14)2/h4-8,12,14H,9-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyUYKJDUSGLLLKAA-OCCSQVGLSA-N
XLogP3.44
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.44
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 N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide with MolForge

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Related Compounds

2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
CID 43719623
2-bromo-N-methyl-N-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]benzenesulfonamide
CID 30142898
2-bromo-N-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzenesulfonamide
CID 47015119
2,5-difluoro-N-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzenesulfonamide
CID 47015124
N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 30142906
2-[methyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]sulfamoyl]propanoic acid
CID 61455218
N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 31109169
N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 119982875
N-cyclopropyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzenesulfonamide
CID 42960439
methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 94604815
methyl 2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 47062224
2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine
CID 99803886

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide?
The IUPAC name of N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide (CID 98691157) is N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide?
The canonical SMILES for N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N(C)Cc1ccc([C@H]2C[C@H]2C)o1.
What is the InChIKey of N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide?
The InChIKey is UYKJDUSGLLLKAA-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-11-5-4-6-15(19(20)21)17(11)25(22,23)18(3)10-13-7-8-16(24-13)14-9-12(14)2/h4-8,12,14H,9-10H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide?
N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-6-nitrobenzenesulfonamide is sourced from PubChem (CID 98691157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).