N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline

C11H16N2O4S2 — CID 63965253

IUPACN-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
SMILESCSCCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S2/c1-18-7-3-6-12-10-5-4-9(19(2,16)17)8-11(10)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyJJCXKZMDBMLPSD-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.16
Rot. Bonds7

About N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline

N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline (PubChem CID 63965253) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
PubChem CID63965253
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC NameN-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
SMILESCSCCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S2/c1-18-7-3-6-12-10-5-4-9(19(2,16)17)8-11(10)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyJJCXKZMDBMLPSD-UHFFFAOYSA-N
XLogP2.16
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.16
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

4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 113487228
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline (CID 63965253) is N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline is CSCCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline?
The InChIKey is JJCXKZMDBMLPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-18-7-3-6-12-10-5-4-9(19(2,16)17)8-11(10)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline?
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline has a molecular weight of 304.39 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 63965253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).