N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline

C12H16N2O4S — CID 47282874

IUPACN-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
SMILESCN(CC1CC1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-13(8-9-3-4-9)11-6-5-10(19(2,17)18)7-12(11)14(15)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyHBRORGPHVYIGGH-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.84
Rot. Bonds5

About N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline

N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline (PubChem CID 47282874) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
PubChem CID47282874
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
SMILESCN(CC1CC1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-13(8-9-3-4-9)11-6-5-10(19(2,17)18)7-12(11)14(15)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyHBRORGPHVYIGGH-UHFFFAOYSA-N
XLogP1.84
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.84
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

[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9025602
N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
CID 75399270
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9113320
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
1-cyclopropyl-N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 146088174
(1R)-1-[4-[cyclopropylmethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 63372607
4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide
CID 67227930

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline (CID 47282874) is N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline is CN(CC1CC1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline?
The InChIKey is HBRORGPHVYIGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-13(8-9-3-4-9)11-6-5-10(19(2,17)18)7-12(11)14(15)16/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline?
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline has a molecular weight of 284.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 47282874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).