2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide

C11H9Cl2N3O4S — CID 106386260

IUPAC2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)NCc2cc[nH]c2)c1Cl
InChIInChI=1S/C11H9Cl2N3O4S/c12-8-1-2-9(10(13)11(8)16(17)18)21(19,20)15-6-7-3-4-14-5-7/h1-5,14-15H,6H2
InChIKeyFEMRJFPFZZCVQR-UHFFFAOYSA-N
MW350.18 g/mol
LogP2.71
Rot. Bonds5

About 2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide

2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide (PubChem CID 106386260) has the molecular formula C11H9Cl2N3O4S and a molecular weight of 350.18 g/mol. Its IUPAC name is 2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
PubChem CID106386260
Molecular FormulaC11H9Cl2N3O4S
Molecular Weight350.18 g/mol
Exact Mass348.97
IUPAC Name2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)NCc2cc[nH]c2)c1Cl
InChIInChI=1S/C11H9Cl2N3O4S/c12-8-1-2-9(10(13)11(8)16(17)18)21(19,20)15-6-7-3-4-14-5-7/h1-5,14-15H,6H2
InChIKeyFEMRJFPFZZCVQR-UHFFFAOYSA-N
XLogP2.71
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide (CID 106386260) is 2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)NCc2cc[nH]c2)c1Cl.
What is the InChIKey of 2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
The InChIKey is FEMRJFPFZZCVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O4S/c12-8-1-2-9(10(13)11(8)16(17)18)21(19,20)15-6-7-3-4-14-5-7/h1-5,14-15H,6H2.
What are the key properties of 2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide?
2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide has a molecular weight of 350.18 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106386260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).