2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

C10H10N4O4S2 — CID 63824001

IUPAC2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1cscn1
InChIInChI=1S/C10H10N4O4S2/c11-9-2-1-8(14(15)16)3-10(9)20(17,18)13-4-7-5-19-6-12-7/h1-3,5-6,13H,4,11H2
InChIKeyJZGHKOOJZCHMPZ-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.11
Rot. Bonds5

About 2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (PubChem CID 63824001) has the molecular formula C10H10N4O4S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
PubChem CID63824001
Molecular FormulaC10H10N4O4S2
Molecular Weight314.35 g/mol
Exact Mass314.01
IUPAC Name2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1cscn1
InChIInChI=1S/C10H10N4O4S2/c11-9-2-1-8(14(15)16)3-10(9)20(17,18)13-4-7-5-19-6-12-7/h1-3,5-6,13H,4,11H2
InChIKeyJZGHKOOJZCHMPZ-UHFFFAOYSA-N
XLogP1.11
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63823464
4-amino-3-chloro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 113288438
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
3-hydrazinyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 82847839
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148380
2-amino-5-nitro-N-pyrimidin-2-ylbenzenesulfonamide
CID 62149589
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
3-amino-2,4-difluoro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 107343564
5-amino-2-methoxy-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63829495
5-chloro-4-nitro-N-(1,3-thiazol-4-ylmethyl)thiophene-2-sulfonamide
CID 80741647
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (CID 63824001) is 2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1cscn1.
What is the InChIKey of 2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is JZGHKOOJZCHMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S2/c11-9-2-1-8(14(15)16)3-10(9)20(17,18)13-4-7-5-19-6-12-7/h1-3,5-6,13H,4,11H2.
What are the key properties of 2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 314.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63824001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).