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

C16H12ClN3O4S2 — CID 10272954

IUPAC3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C16H12ClN3O4S2/c1-10-13(17)6-3-7-15(10)26(23,24)19-16-18-14(9-25-16)11-4-2-5-12(8-11)20(21)22/h2-9H,1H3,(H,18,19)
InChIKeyDTFUYISNOGWKOH-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.48
Rot. Bonds5

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

3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 10272954) has the molecular formula C16H12ClN3O4S2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID10272954
Molecular FormulaC16H12ClN3O4S2
Molecular Weight409.88 g/mol
Exact Mass409.00
IUPAC Name3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C16H12ClN3O4S2/c1-10-13(17)6-3-7-15(10)26(23,24)19-16-18-14(9-25-16)11-4-2-5-12(8-11)20(21)22/h2-9H,1H3,(H,18,19)
InChIKeyDTFUYISNOGWKOH-UHFFFAOYSA-N
XLogP4.48
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.48
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-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 10272954) is 3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is DTFUYISNOGWKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4S2/c1-10-13(17)6-3-7-15(10)26(23,24)19-16-18-14(9-25-16)11-4-2-5-12(8-11)20(21)22/h2-9H,1H3,(H,18,19).
What are the key properties of 3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 409.88 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 10272954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).