2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide

C18H20N2O4S — CID 55904016

IUPAC2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C18H20N2O4S/c1-14-7-5-10-16(20(21)22)17(14)25(23,24)19-13-18(11-6-12-18)15-8-3-2-4-9-15/h2-5,7-10,19H,6,11-13H2,1H3
InChIKeyRMEVKYOFMUQOPH-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.30
Rot. Bonds6

About 2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide

2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide (PubChem CID 55904016) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide
PubChem CID55904016
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C18H20N2O4S/c1-14-7-5-10-16(20(21)22)17(14)25(23,24)19-13-18(11-6-12-18)15-8-3-2-4-9-15/h2-5,7-10,19H,6,11-13H2,1H3
InChIKeyRMEVKYOFMUQOPH-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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

N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 119998681
1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450102
3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline
CID 133393270
N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide
CID 63888405
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-[(1-phenylcyclobutyl)methyl]ethanesulfonamide
CID 113090928
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
4-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269303

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide?
The IUPAC name of 2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide (CID 55904016) is 2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide?
The InChIKey is RMEVKYOFMUQOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-14-7-5-10-16(20(21)22)17(14)25(23,24)19-13-18(11-6-12-18)15-8-3-2-4-9-15/h2-5,7-10,19H,6,11-13H2,1H3.
What are the key properties of 2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide?
2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide is sourced from PubChem (CID 55904016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).