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

C10H8ClN3O4S2 — CID 61074126

IUPAC2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCc2nccs2)c1
InChIInChI=1S/C10H8ClN3O4S2/c11-8-2-1-7(14(15)16)5-9(8)20(17,18)13-6-10-12-3-4-19-10/h1-5,13H,6H2
InChIKeyWQDDAMJJZROUTE-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.18
Rot. Bonds5

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

2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide (PubChem CID 61074126) has the molecular formula C10H8ClN3O4S2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
PubChem CID61074126
Molecular FormulaC10H8ClN3O4S2
Molecular Weight333.78 g/mol
Exact Mass332.96
IUPAC Name2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCc2nccs2)c1
InChIInChI=1S/C10H8ClN3O4S2/c11-8-2-1-7(14(15)16)5-9(8)20(17,18)13-6-10-12-3-4-19-10/h1-5,13H,6H2
InChIKeyWQDDAMJJZROUTE-UHFFFAOYSA-N
XLogP2.18
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.18
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

N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide
CID 61067754
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106415861
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62316932
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
4-amino-3-chloro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 115329878
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
4-chloro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110440454
2-chloro-N-(2-chloro-3-pyridinyl)-5-nitrobenzenesulfonamide
CID 60639935
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207
4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55249883
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide (CID 61074126) is 2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCc2nccs2)c1.
What is the InChIKey of 2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The InChIKey is WQDDAMJJZROUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O4S2/c11-8-2-1-7(14(15)16)5-9(8)20(17,18)13-6-10-12-3-4-19-10/h1-5,13H,6H2.
What are the key properties of 2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide has a molecular weight of 333.78 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61074126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).