2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide

C11H17N3O4S2 — CID 63962710

IUPAC2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCSC
InChIInChI=1S/C11H17N3O4S2/c1-12-10-8-9(14(15)16)4-5-11(10)20(17,18)13-6-3-7-19-2/h4-5,8,12-13H,3,6-7H2,1-2H3
InChIKeyRCPGEDIEOAUCJD-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.67
Rot. Bonds8

About 2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide

2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 63962710) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
PubChem CID63962710
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Name2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCSC
InChIInChI=1S/C11H17N3O4S2/c1-12-10-8-9(14(15)16)4-5-11(10)20(17,18)13-6-3-7-19-2/h4-5,8,12-13H,3,6-7H2,1-2H3
InChIKeyRCPGEDIEOAUCJD-UHFFFAOYSA-N
XLogP1.67
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.67
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-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63963778
N-(4-methoxybutyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62158579
2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63960814
N-[2-[[2-(methylamino)-4-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147494
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158578
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 63961223
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline
CID 103087579
2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63227659
5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
CID 115638728

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide (CID 63962710) is 2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide is CNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCSC.
What is the InChIKey of 2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is RCPGEDIEOAUCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-12-10-8-9(14(15)16)4-5-11(10)20(17,18)13-6-3-7-19-2/h4-5,8,12-13H,3,6-7H2,1-2H3.
What are the key properties of 2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide has a molecular weight of 319.41 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 63962710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).