3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide

C13H13N3O5S2 — CID 2973033

IUPAC3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O5S2/c17-11(15-13-14-8-12(22-13)16(18)19)6-7-23(20,21)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,14,15,17)
InChIKeyZRGWZLULKVTFGU-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.99
Rot. Bonds7

About 3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide

3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide (PubChem CID 2973033) has the molecular formula C13H13N3O5S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide
PubChem CID2973033
Molecular FormulaC13H13N3O5S2
Molecular Weight355.40 g/mol
Exact Mass355.03
IUPAC Name3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O5S2/c17-11(15-13-14-8-12(22-13)16(18)19)6-7-23(20,21)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,14,15,17)
InChIKeyZRGWZLULKVTFGU-UHFFFAOYSA-N
XLogP1.99
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide (CID 2973033) is 3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide is O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
The InChIKey is ZRGWZLULKVTFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S2/c17-11(15-13-14-8-12(22-13)16(18)19)6-7-23(20,21)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,14,15,17).
What are the key properties of 3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide?
3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide has a molecular weight of 355.40 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-(5-nitro-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2973033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).