2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

C16H11Cl2N3O4S2 — CID 10203866

IUPAC2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1cc(Cl)cc(Cl)c1S(=O)(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C16H11Cl2N3O4S2/c1-9-5-11(17)7-13(18)15(9)27(24,25)20-16-19-14(8-26-16)10-3-2-4-12(6-10)21(22)23/h2-8H,1H3,(H,19,20)
InChIKeyDBDBNQRSYCPEBX-UHFFFAOYSA-N
MW444.32 g/mol
LogP5.13
Rot. Bonds5

About 2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 10203866) has the molecular formula C16H11Cl2N3O4S2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID10203866
Molecular FormulaC16H11Cl2N3O4S2
Molecular Weight444.32 g/mol
Exact Mass442.96
IUPAC Name2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1cc(Cl)cc(Cl)c1S(=O)(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C16H11Cl2N3O4S2/c1-9-5-11(17)7-13(18)15(9)27(24,25)20-16-19-14(8-26-16)10-3-2-4-12(6-10)21(22)23/h2-8H,1H3,(H,19,20)
InChIKeyDBDBNQRSYCPEBX-UHFFFAOYSA-N
XLogP5.13
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.32
LogP ≤ 55.13
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 2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 10203866) is 2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is Cc1cc(Cl)cc(Cl)c1S(=O)(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is DBDBNQRSYCPEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O4S2/c1-9-5-11(17)7-13(18)15(9)27(24,25)20-16-19-14(8-26-16)10-3-2-4-12(6-10)21(22)23/h2-8H,1H3,(H,19,20).
What are the key properties of 2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 444.32 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 10203866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).