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

C18H17N3O4S2 — CID 121121781

IUPAC2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1sc(-c2ccccc2)nc1C
InChIInChI=1S/C18H17N3O4S2/c1-12-10-15(21(22)23)8-9-17(12)27(24,25)19-11-16-13(2)20-18(26-16)14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3
InChIKeyBJBCFJRUNJIMEX-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.81
Rot. Bonds6

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

2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 121121781) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide
PubChem CID121121781
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1sc(-c2ccccc2)nc1C
InChIInChI=1S/C18H17N3O4S2/c1-12-10-15(21(22)23)8-9-17(12)27(24,25)19-11-16-13(2)20-18(26-16)14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3
InChIKeyBJBCFJRUNJIMEX-UHFFFAOYSA-N
XLogP3.81
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.81
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-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-5-nitrobenzenesulfonamide
CID 121121924
2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide
CID 121122452
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylbenzenesulfonamide
CID 121121722
3,4-dimethoxy-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121121697
4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 133329195
5-[(dimethylsulfamoylamino)methyl]-4-methyl-2-phenyl-1,3-thiazole
CID 121121685
2,4-dimethyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121121789
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 121123947
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 120723855
3,4-dimethyl-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122416

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide (CID 121121781) is 2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1sc(-c2ccccc2)nc1C.
What is the InChIKey of 2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is BJBCFJRUNJIMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-12-10-15(21(22)23)8-9-17(12)27(24,25)19-11-16-13(2)20-18(26-16)14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3.
What are the key properties of 2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide?
2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 403.49 g/mol, XLogP of 3.81, 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-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 121121781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).