N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine

C11H17N3O4S — CID 60894165

IUPACN'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
SMILESCS(=O)(=O)c1ccc(NCCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-19(17,18)9-4-5-10(11(8-9)14(15)16)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3
InChIKeyZSYDYNGLPXNOMD-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.15
Rot. Bonds7

About N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine

N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine (PubChem CID 60894165) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
PubChem CID60894165
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
SMILESCS(=O)(=O)c1ccc(NCCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-19(17,18)9-4-5-10(11(8-9)14(15)16)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3
InChIKeyZSYDYNGLPXNOMD-UHFFFAOYSA-N
XLogP1.15
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
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

2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036588
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine?
The IUPAC name of N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine (CID 60894165) is N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine.
What is the SMILES notation for N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine?
The canonical SMILES for N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine is CS(=O)(=O)c1ccc(NCCCCN)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine?
The InChIKey is ZSYDYNGLPXNOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-19(17,18)9-4-5-10(11(8-9)14(15)16)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3.
What are the key properties of N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine?
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine has a molecular weight of 287.34 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine is sourced from PubChem (CID 60894165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).