N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline

C13H20N2O4S2 — CID 115658965

IUPACN-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline
SMILESCCSCCC(C)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4S2/c1-4-20-8-7-10(2)14-12-6-5-11(21(3,18)19)9-13(12)15(16)17/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyOFWXTKFZSFADIE-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.94
Rot. Bonds8

About N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline

N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline (PubChem CID 115658965) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline
PubChem CID115658965
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline
SMILESCCSCCC(C)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4S2/c1-4-20-8-7-10(2)14-12-6-5-11(21(3,18)19)9-13(12)15(16)17/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyOFWXTKFZSFADIE-UHFFFAOYSA-N
XLogP2.94
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonylaniline
CID 113412314
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311900
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline
CID 133386764
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9283324
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline
CID 115637717
N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide
CID 133388157

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline (CID 115658965) is N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline is CCSCCC(C)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline?
The InChIKey is OFWXTKFZSFADIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-4-20-8-7-10(2)14-12-6-5-11(21(3,18)19)9-13(12)15(16)17/h5-6,9-10,14H,4,7-8H2,1-3H3.
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline?
N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline has a molecular weight of 332.45 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 115658965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).