3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C11H12N4O4S2 — CID 82845963

IUPAC3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCNc1cc(S(=O)(=O)Nc2nccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S2/c1-2-12-9-7-8(3-4-10(9)15(16)17)21(18,19)14-11-13-5-6-20-11/h3-7,12H,2H2,1H3,(H,13,14)
InChIKeyWMMKLFFQOAVBAU-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.28
Rot. Bonds6

About 3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 82845963) has the molecular formula C11H12N4O4S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID82845963
Molecular FormulaC11H12N4O4S2
Molecular Weight328.38 g/mol
Exact Mass328.03
IUPAC Name3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCNc1cc(S(=O)(=O)Nc2nccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S2/c1-2-12-9-7-8(3-4-10(9)15(16)17)21(18,19)14-11-13-5-6-20-11/h3-7,12H,2H2,1H3,(H,13,14)
InChIKeyWMMKLFFQOAVBAU-UHFFFAOYSA-N
XLogP2.28
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-(ethylamino)-2-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 62150001
3-(ethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 114263537
3-(ethylamino)-4-nitro-N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 82846900
3-amino-4-ethyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43256868
4-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59216632
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
4-(2-methylbutan-2-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 166217835
4-[1-(ethylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43506679
1-ethyl-4-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-5-carboxamide
CID 19476326
3-(methylamino)-2-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 115993249
3-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25044262
ethane;4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 145483672

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 82845963) is 3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CCNc1cc(S(=O)(=O)Nc2nccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WMMKLFFQOAVBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S2/c1-2-12-9-7-8(3-4-10(9)15(16)17)21(18,19)14-11-13-5-6-20-11/h3-7,12H,2H2,1H3,(H,13,14).
What are the key properties of 3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 328.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4-nitro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 82845963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).