N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide

C16H19N3O6S2 — CID 2190077

IUPACN-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O6S2/c1-13-7-9-14(10-8-13)26(22,23)17-11-4-12-18-27(24,25)16-6-3-2-5-15(16)19(20)21/h2-3,5-10,17-18H,4,11-12H2,1H3
InChIKeyBDHWFNCZARHUQM-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.55
Rot. Bonds9

About N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide

N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide (PubChem CID 2190077) has the molecular formula C16H19N3O6S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide
PubChem CID2190077
Molecular FormulaC16H19N3O6S2
Molecular Weight413.48 g/mol
Exact Mass413.07
IUPAC NameN-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O6S2/c1-13-7-9-14(10-8-13)26(22,23)17-11-4-12-18-27(24,25)16-6-3-2-5-15(16)19(20)21/h2-3,5-10,17-18H,4,11-12H2,1H3
InChIKeyBDHWFNCZARHUQM-UHFFFAOYSA-N
XLogP1.55
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide (CID 2190077) is N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide?
The InChIKey is BDHWFNCZARHUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S2/c1-13-7-9-14(10-8-13)26(22,23)17-11-4-12-18-27(24,25)16-6-3-2-5-15(16)19(20)21/h2-3,5-10,17-18H,4,11-12H2,1H3.
What are the key properties of N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide?
N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide has a molecular weight of 413.48 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylphenyl)sulfonylamino]propyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 2190077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).