N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide

C20H24N2O5S — CID 24511102

IUPACN-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O5S/c1-14(2)16-6-4-15(5-7-16)13-21(17-8-9-17)28(25,26)18-10-11-20(27-3)19(12-18)22(23)24/h4-7,10-12,14,17H,8-9,13H2,1-3H3
InChIKeyMQDWMRAPLOUXGF-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.08
Rot. Bonds8

About N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide

N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide (PubChem CID 24511102) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
PubChem CID24511102
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O5S/c1-14(2)16-6-4-15(5-7-16)13-21(17-8-9-17)28(25,26)18-10-11-20(27-3)19(12-18)22(23)24/h4-7,10-12,14,17H,8-9,13H2,1-3H3
InChIKeyMQDWMRAPLOUXGF-UHFFFAOYSA-N
XLogP4.08
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.08
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'}

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Related Compounds

N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 17495591
dimethyl 5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzene-1,3-dicarboxylate
CID 24511103
4-methoxy-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994139
4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 55542292
5-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]-2-methylbenzamide
CID 34045656
N-benzyl-3-bromo-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 24663505
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 119976054
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 55566129
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide;hydrochloride
CID 119976053
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
(2S)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8915659

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide (CID 24511102) is N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
The InChIKey is MQDWMRAPLOUXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14(2)16-6-4-15(5-7-16)13-21(17-8-9-17)28(25,26)18-10-11-20(27-3)19(12-18)22(23)24/h4-7,10-12,14,17H,8-9,13H2,1-3H3.
What are the key properties of N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 24511102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).