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

C19H19N3O4S2 — CID 121121924

IUPAC2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide
SMILESCc1ccccc1-c1nc(C)c(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)s1
InChIInChI=1S/C19H19N3O4S2/c1-12-6-4-5-7-16(12)19-21-14(3)17(27-19)11-20-28(25,26)18-10-15(22(23)24)9-8-13(18)2/h4-10,20H,11H2,1-3H3
InChIKeyCITRPMQYUTZBGX-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.12
Rot. Bonds6

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

2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide (PubChem CID 121121924) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide
PubChem CID121121924
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide
SMILESCc1ccccc1-c1nc(C)c(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)s1
InChIInChI=1S/C19H19N3O4S2/c1-12-6-4-5-7-16(12)19-21-14(3)17(27-19)11-20-28(25,26)18-10-15(22(23)24)9-8-13(18)2/h4-10,20H,11H2,1-3H3
InChIKeyCITRPMQYUTZBGX-UHFFFAOYSA-N
XLogP4.12
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide
CID 121121781
2-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121937
4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121916
3,4-difluoro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121985
2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide
CID 121122452
N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-propylbenzenesulfonamide
CID 121121976
N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121121901
4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121906
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
N-[4-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methylsulfamoyl]phenyl]butanamide
CID 71795509
3-chloro-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylbenzenesulfonamide
CID 121123429
2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
CID 162727235

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide (CID 121121924) is 2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide is Cc1ccccc1-c1nc(C)c(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)s1.
What is the InChIKey of 2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide?
The InChIKey is CITRPMQYUTZBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-12-6-4-5-7-16(12)19-21-14(3)17(27-19)11-20-28(25,26)18-10-15(22(23)24)9-8-13(18)2/h4-10,20H,11H2,1-3H3.
What are the key properties of 2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 121121924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).