N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide

C18H20N2O4S — CID 42929072

IUPACN-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc(C(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)C2CC2)cc1
InChIInChI=1S/C18H20N2O4S/c1-12-3-6-14(7-4-12)18(15-8-9-15)19-25(23,24)17-11-16(20(21)22)10-5-13(17)2/h3-7,10-11,15,18-19H,8-9H2,1-2H3
InChIKeySBQXRIRBSCPEQS-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.64
Rot. Bonds6

About N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide

N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 42929072) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID42929072
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc(C(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)C2CC2)cc1
InChIInChI=1S/C18H20N2O4S/c1-12-3-6-14(7-4-12)18(15-8-9-15)19-25(23,24)17-11-16(20(21)22)10-5-13(17)2/h3-7,10-11,15,18-19H,8-9H2,1-2H3
InChIKeySBQXRIRBSCPEQS-UHFFFAOYSA-N
XLogP3.64
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide
CID 92679163
N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2920405
N-cyclopentyloxy-2-methyl-5-nitrobenzenesulfonamide
CID 83228763
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754825
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896
N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethylbenzenesulfonamide
CID 18131238
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide
CID 7798978
2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
CID 114545232
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide
CID 92683906
N-[1-(2-chlorophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 55352429

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide (CID 42929072) is N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc(C(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is SBQXRIRBSCPEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-12-3-6-14(7-4-12)18(15-8-9-15)19-25(23,24)17-11-16(20(21)22)10-5-13(17)2/h3-7,10-11,15,18-19H,8-9H2,1-2H3.
What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 42929072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).