3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline

C18H20N2O4S — CID 133393270

IUPAC3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline
SMILESCS(=O)(=O)c1cccc(NCC2(c3ccccc3)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4S/c1-25(23,24)16-10-5-9-15(17(16)20(21)22)19-13-18(11-6-12-18)14-7-3-2-4-8-14/h2-5,7-10,19H,6,11-13H2,1H3
InChIKeyGWFUBQGAWZDKIR-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.53
Rot. Bonds6

About 3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline

3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline (PubChem CID 133393270) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline
PubChem CID133393270
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline
SMILESCS(=O)(=O)c1cccc(NCC2(c3ccccc3)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4S/c1-25(23,24)16-10-5-9-15(17(16)20(21)22)19-13-18(11-6-12-18)14-7-3-2-4-8-14/h2-5,7-10,19H,6,11-13H2,1H3
InChIKeyGWFUBQGAWZDKIR-UHFFFAOYSA-N
XLogP3.53
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
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-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol
CID 133414551
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide
CID 55904016
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 16962174
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline?
The IUPAC name of 3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline (CID 133393270) is 3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline?
The canonical SMILES for 3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline is CS(=O)(=O)c1cccc(NCC2(c3ccccc3)CCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline?
The InChIKey is GWFUBQGAWZDKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-25(23,24)16-10-5-9-15(17(16)20(21)22)19-13-18(11-6-12-18)14-7-3-2-4-8-14/h2-5,7-10,19H,6,11-13H2,1H3.
What are the key properties of 3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline?
3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline has a molecular weight of 360.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline is sourced from PubChem (CID 133393270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).