N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide

C17H15N3O4S2 — CID 19203685

IUPACN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(-c2csc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])n2)cc1C
InChIInChI=1S/C17H15N3O4S2/c1-11-7-8-13(9-12(11)2)14-10-25-17(18-14)19-26(23,24)16-6-4-3-5-15(16)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKeyPWGUWDVWMVPKOO-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.14
Rot. Bonds5

About N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 19203685) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
PubChem CID19203685
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(-c2csc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])n2)cc1C
InChIInChI=1S/C17H15N3O4S2/c1-11-7-8-13(9-12(11)2)14-10-25-17(18-14)19-26(23,24)16-6-4-3-5-15(16)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKeyPWGUWDVWMVPKOO-UHFFFAOYSA-N
XLogP4.14
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.14
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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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203678
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203710
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203686
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide;ethane
CID 90842938
2-nitro-N-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 100596772
4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 24568671
2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 7941095
3,4-dimethyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzenesulfonamide
CID 110446641
4-(4-fluoro-3-nitrophenyl)-N-methyl-1,3-thiazol-2-amine
CID 114059915
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
4-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzenesulfonamide
CID 3820035

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide (CID 19203685) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide is Cc1ccc(-c2csc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])n2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is PWGUWDVWMVPKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-11-7-8-13(9-12(11)2)14-10-25-17(18-14)19-26(23,24)16-6-4-3-5-15(16)20(21)22/h3-10H,1-2H3,(H,18,19).
What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 389.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 19203685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).