N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide

C18H17N3O5S2 — CID 19228890

IUPACN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
SMILESCCOc1ccc(-c2nc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])sc2C)cc1
InChIInChI=1S/C18H17N3O5S2/c1-3-26-14-10-8-13(9-11-14)17-12(2)27-18(19-17)20-28(24,25)16-7-5-4-6-15(16)21(22)23/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeyBAABUSYDQSAAPM-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.23
Rot. Bonds7

About N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide

N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 19228890) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
PubChem CID19228890
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC NameN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
SMILESCCOc1ccc(-c2nc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])sc2C)cc1
InChIInChI=1S/C18H17N3O5S2/c1-3-26-14-10-8-13(9-11-14)17-12(2)27-18(19-17)20-28(24,25)16-7-5-4-6-15(16)21(22)23/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeyBAABUSYDQSAAPM-UHFFFAOYSA-N
XLogP4.23
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962834
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzenesulfonamide
CID 46741041
2-(benzenesulfonyl)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 7254450
N-(4-ethoxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 26949935
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide
CID 2102510
2-amino-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 39177185
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203685
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 4200975
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 19228287
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 3980617
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203678
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 3323337

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide (CID 19228890) is N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide is CCOc1ccc(-c2nc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])sc2C)cc1.
What is the InChIKey of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is BAABUSYDQSAAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-3-26-14-10-8-13(9-11-14)17-12(2)27-18(19-17)20-28(24,25)16-7-5-4-6-15(16)21(22)23/h4-11H,3H2,1-2H3,(H,19,20).
What are the key properties of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 419.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 19228890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).