N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline

C13H18N2O5S — CID 103989729

IUPACN-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCOC1(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H18N2O5S/c1-20-13(7-4-8-13)9-14-10-5-3-6-11(21(2,18)19)12(10)15(16)17/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyGDLIAPQCEJQJIA-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.98
Rot. Bonds6

About N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline

N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 103989729) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID103989729
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCOC1(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H18N2O5S/c1-20-13(7-4-8-13)9-14-10-5-3-6-11(21(2,18)19)12(10)15(16)17/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyGDLIAPQCEJQJIA-UHFFFAOYSA-N
XLogP1.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-2-nitroaniline
CID 102605283
3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 104918165
3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline
CID 133393270
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol
CID 133414551
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340

Frequently Asked Questions

What is the IUPAC name of N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline (CID 103989729) is N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline is COC1(CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CCC1.
What is the InChIKey of N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is GDLIAPQCEJQJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-20-13(7-4-8-13)9-14-10-5-3-6-11(21(2,18)19)12(10)15(16)17/h3,5-6,14H,4,7-9H2,1-2H3.
What are the key properties of N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline?
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 314.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 103989729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).