3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

C15H9Cl2N3O4S2 — CID 10526613

IUPAC3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C15H9Cl2N3O4S2/c16-12-5-4-11(7-13(12)17)26(23,24)19-15-18-14(8-25-15)9-2-1-3-10(6-9)20(21)22/h1-8H,(H,18,19)
InChIKeySIXKRNBZGWCFKP-UHFFFAOYSA-N
MW430.29 g/mol
LogP4.83
Rot. Bonds5

About 3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 10526613) has the molecular formula C15H9Cl2N3O4S2 and a molecular weight of 430.29 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID10526613
Molecular FormulaC15H9Cl2N3O4S2
Molecular Weight430.29 g/mol
Exact Mass428.94
IUPAC Name3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C15H9Cl2N3O4S2/c16-12-5-4-11(7-13(12)17)26(23,24)19-15-18-14(8-25-15)9-2-1-3-10(6-9)20(21)22/h1-8H,(H,18,19)
InChIKeySIXKRNBZGWCFKP-UHFFFAOYSA-N
XLogP4.83
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', '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 3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 10526613) is 3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)n2)c1.
What is the InChIKey of 3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is SIXKRNBZGWCFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O4S2/c16-12-5-4-11(7-13(12)17)26(23,24)19-15-18-14(8-25-15)9-2-1-3-10(6-9)20(21)22/h1-8H,(H,18,19).
What are the key properties of 3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 430.29 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 10526613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).