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

C13H18N2O4S — CID 103710907

IUPAC4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
SMILESCCCC1CC1Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-3-4-9-7-12(9)14-11-6-5-10(20(2,18)19)8-13(11)15(16)17/h5-6,8-9,12,14H,3-4,7H2,1-2H3
InChIKeyHVDORBLTCRKVFC-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.60
Rot. Bonds6

About 4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline

4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline (PubChem CID 103710907) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
PubChem CID103710907
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
SMILESCCCC1CC1Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-3-4-9-7-12(9)14-11-6-5-10(20(2,18)19)8-13(11)15(16)17/h5-6,8-9,12,14H,3-4,7H2,1-2H3
InChIKeyHVDORBLTCRKVFC-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-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 133327525
4-fluoro-2-nitro-N-(2-propylcyclopropyl)aniline
CID 113245630
2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496144
3-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103875597
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133347843
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine
CID 133435348
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline?
The IUPAC name of 4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline (CID 103710907) is 4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline.
What is the SMILES notation for 4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline?
The canonical SMILES for 4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline is CCCC1CC1Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline?
The InChIKey is HVDORBLTCRKVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-4-9-7-12(9)14-11-6-5-10(20(2,18)19)8-13(11)15(16)17/h5-6,8-9,12,14H,3-4,7H2,1-2H3.
What are the key properties of 4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline?
4-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 4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline is sourced from PubChem (CID 103710907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).