N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline

C13H20N2O4S — CID 62045589

IUPACN-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
SMILESCCCC(CC)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4S/c1-4-6-10(5-2)14-12-8-7-11(20(3,18)19)9-13(12)15(16)17/h7-10,14H,4-6H2,1-3H3
InChIKeyOHRLYXUTIXQARL-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.99
Rot. Bonds7

About N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline

N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline (PubChem CID 62045589) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
PubChem CID62045589
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
SMILESCCCC(CC)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4S/c1-4-6-10(5-2)14-12-8-7-11(20(3,18)19)9-13(12)15(16)17/h7-10,14H,4-6H2,1-3H3
InChIKeyOHRLYXUTIXQARL-UHFFFAOYSA-N
XLogP2.99
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.99
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-hexan-3-yl-2,4-dinitroaniline
CID 62045431
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
CID 63199545
N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 115658965
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
N-heptan-3-yl-4-methoxy-2-nitroaniline
CID 63947328
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701

Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline (CID 62045589) is N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline is CCCC(CC)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline?
The InChIKey is OHRLYXUTIXQARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-6-10(5-2)14-12-8-7-11(20(3,18)19)9-13(12)15(16)17/h7-10,14H,4-6H2,1-3H3.
What are the key properties of N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline?
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline has a molecular weight of 300.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 62045589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).