3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline

C13H18N2O4S — CID 103875597

IUPAC3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
SMILESCCCC1CC1Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-3-5-9-8-11(9)14-10-6-4-7-12(20(2,18)19)13(10)15(16)17/h4,6-7,9,11,14H,3,5,8H2,1-2H3
InChIKeyBGJIFBKCXOGCFF-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.60
Rot. Bonds6

About 3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline

3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline (PubChem CID 103875597) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline.

Molecular Properties

Compound Name3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
PubChem CID103875597
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
SMILESCCCC1CC1Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-3-5-9-8-11(9)14-10-6-4-7-12(20(2,18)19)13(10)15(16)17/h4,6-7,9,11,14H,3,5,8H2,1-2H3
InChIKeyBGJIFBKCXOGCFF-UHFFFAOYSA-N
XLogP2.60
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.60
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

4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103710907
[(1S,4R)-4-(3-methylsulfonyl-2-nitroanilino)cyclopent-2-en-1-yl]methanol
CID 133414301
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
[4-(3-methylsulfonyl-2-nitroanilino)cyclohexyl]methanol
CID 133414417
4-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 133414391
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
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
4-fluoro-2-nitro-N-(2-propylcyclopropyl)aniline
CID 113245630
1-benzyl-5-methyl-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414405
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline?
The IUPAC name of 3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline (CID 103875597) is 3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline.
What is the SMILES notation for 3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline?
The canonical SMILES for 3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline is CCCC1CC1Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline?
The InChIKey is BGJIFBKCXOGCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-5-9-8-11(9)14-10-6-4-7-12(20(2,18)19)13(10)15(16)17/h4,6-7,9,11,14H,3,5,8H2,1-2H3.
What are the key properties of 3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline?
3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline has a molecular weight of 298.36 g/mol, XLogP of 2.60, 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-(2-propylcyclopropyl)aniline is sourced from PubChem (CID 103875597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).