3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

C17H15N3O6S2 — CID 41323629

IUPAC3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C17H15N3O6S2/c1-26-12-3-5-13(6-4-12)28(24,25)9-8-16(21)19-17-18-14-7-2-11(20(22)23)10-15(14)27-17/h2-7,10H,8-9H2,1H3,(H,18,19,21)
InChIKeyJYSYMZWQWHEGNP-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.02
Rot. Bonds7

About 3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 41323629) has the molecular formula C17H15N3O6S2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
PubChem CID41323629
Molecular FormulaC17H15N3O6S2
Molecular Weight421.46 g/mol
Exact Mass421.04
IUPAC Name3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C17H15N3O6S2/c1-26-12-3-5-13(6-4-12)28(24,25)9-8-16(21)19-17-18-14-7-2-11(20(22)23)10-15(14)27-17/h2-7,10H,8-9H2,1H3,(H,18,19,21)
InChIKeyJYSYMZWQWHEGNP-UHFFFAOYSA-N
XLogP3.02
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
3-(4-methoxyphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)propanamide
CID 41323655
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7544287
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 18076696
3-(4-methoxyphenyl)sulfonyl-N-(3-nitrophenyl)propanamide
CID 4307145
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41233025
3-(4-fluorophenyl)sulfonyl-N'-(6-methoxy-1,3-benzothiazol-2-yl)propanehydrazide
CID 7600479
3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 16805736
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 19584138

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (CID 41323629) is 3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is COc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is JYSYMZWQWHEGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S2/c1-26-12-3-5-13(6-4-12)28(24,25)9-8-16(21)19-17-18-14-7-2-11(20(22)23)10-15(14)27-17/h2-7,10H,8-9H2,1H3,(H,18,19,21).
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 421.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 41323629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).