N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

C14H20N2O5S — CID 39635425

IUPACN-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CC(C)C)C1CC1
InChIInChI=1S/C14H20N2O5S/c1-10(2)9-15(11-4-5-11)22(19,20)14-7-6-12(16(17)18)8-13(14)21-3/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyIFHAFPPJLDMXOT-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.41
Rot. Bonds7

About N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 39635425) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
PubChem CID39635425
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC NameN-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CC(C)C)C1CC1
InChIInChI=1S/C14H20N2O5S/c1-10(2)9-15(11-4-5-11)22(19,20)14-7-6-12(16(17)18)8-13(14)21-3/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyIFHAFPPJLDMXOT-UHFFFAOYSA-N
XLogP2.41
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.41
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-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 52568483
N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 66185246
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 37499780
N-cyclopropyl-2-methoxy-5-nitro-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide
CID 39697483
N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-methyl-4-nitrobenzenesulfonamide
CID 100612749
2-methoxy-N-(3-methylbutyl)-4-nitroaniline
CID 43720047
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
N-cyclopropyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79187802
N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
2-(2-methoxy-4-nitrophenyl)sulfonylethanol
CID 172600359
2-amino-5-chloro-N-cyclopropyl-N-(2-methylpropyl)benzenesulfonamide
CID 61111608
4-amino-N-cyclopropyl-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82844706

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (CID 39635425) is N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CC(C)C)C1CC1.
What is the InChIKey of N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is IFHAFPPJLDMXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-10(2)9-15(11-4-5-11)22(19,20)14-7-6-12(16(17)18)8-13(14)21-3/h6-8,10-11H,4-5,9H2,1-3H3.
What are the key properties of N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methoxy-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 39635425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).