2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid

C15H20N2O7S — CID 170219322

IUPAC2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1OCCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C15H20N2O7S/c18-15(19)13-4-3-12(17(20)21)11-14(13)24-8-2-1-5-16-6-9-25(22,23)10-7-16/h3-4,11H,1-2,5-10H2,(H,18,19)
InChIKeyNRLOLFYZIQOWMZ-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.18
Rot. Bonds8

About 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid

2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid (PubChem CID 170219322) has the molecular formula C15H20N2O7S and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid
PubChem CID170219322
Molecular FormulaC15H20N2O7S
Molecular Weight372.40 g/mol
Exact Mass372.10
IUPAC Name2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1OCCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C15H20N2O7S/c18-15(19)13-4-3-12(17(20)21)11-14(13)24-8-2-1-5-16-6-9-25(22,23)10-7-16/h3-4,11H,1-2,5-10H2,(H,18,19)
InChIKeyNRLOLFYZIQOWMZ-UHFFFAOYSA-N
XLogP1.18
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
[2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 86098568
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
CID 39217496
4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid
CID 170219323
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
CID 2961425
2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 82805071
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
CID 46203824

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid?
The IUPAC name of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid (CID 170219322) is 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid?
The canonical SMILES for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1OCCCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid?
The InChIKey is NRLOLFYZIQOWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7S/c18-15(19)13-4-3-12(17(20)21)11-14(13)24-8-2-1-5-16-6-9-25(22,23)10-7-16/h3-4,11H,1-2,5-10H2,(H,18,19).
What are the key properties of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid?
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid has a molecular weight of 372.40 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butoxy]-4-nitrobenzoic acid is sourced from PubChem (CID 170219322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).