4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide

C11H15N3O4S2 — CID 106430175

IUPAC4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
SMILESC=CCSCCNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4S2/c1-2-6-19-7-5-13-20(17,18)9-3-4-10(12)11(8-9)14(15)16/h2-4,8,13H,1,5-7,12H2
InChIKeyZRZYHLRSRJKSMF-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.37
Rot. Bonds8

About 4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide

4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide (PubChem CID 106430175) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
PubChem CID106430175
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
SMILESC=CCSCCNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4S2/c1-2-6-19-7-5-13-20(17,18)9-3-4-10(12)11(8-9)14(15)16/h2-4,8,13H,1,5-7,12H2
InChIKeyZRZYHLRSRJKSMF-UHFFFAOYSA-N
XLogP1.37
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-amino-3-nitrophenyl)sulfonylamino]ethylurea
CID 83115528
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 103816251
4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide
CID 60920840
2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426755
2-amino-4,5-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425500
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788
5-(aminomethyl)-N-(2-prop-2-enylsulfanylethyl)furan-2-sulfonamide
CID 114188352
4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531775
4-amino-2,6-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425511
3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106425421
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide (CID 106430175) is 4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide is C=CCSCCNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
The InChIKey is ZRZYHLRSRJKSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-2-6-19-7-5-13-20(17,18)9-3-4-10(12)11(8-9)14(15)16/h2-4,8,13H,1,5-7,12H2.
What are the key properties of 4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide has a molecular weight of 317.39 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 106430175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).