N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

C16H22N2O5S2 — CID 126459773

IUPACN-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCOCCCNC(=O)CCS(=O)(=O)c1ccc2c(c1)SC(C)C(=O)N2
InChIInChI=1S/C16H22N2O5S2/c1-11-16(20)18-13-5-4-12(10-14(13)24-11)25(21,22)9-6-15(19)17-7-3-8-23-2/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyTZCMQOYDOQHIPQ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.44
Rot. Bonds8

About N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (PubChem CID 126459773) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
PubChem CID126459773
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC NameN-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCOCCCNC(=O)CCS(=O)(=O)c1ccc2c(c1)SC(C)C(=O)N2
InChIInChI=1S/C16H22N2O5S2/c1-11-16(20)18-13-5-4-12(10-14(13)24-11)25(21,22)9-6-15(19)17-7-3-8-23-2/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyTZCMQOYDOQHIPQ-UHFFFAOYSA-N
XLogP1.44
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (CID 126459773) is N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is COCCCNC(=O)CCS(=O)(=O)c1ccc2c(c1)SC(C)C(=O)N2.
What is the InChIKey of N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The InChIKey is TZCMQOYDOQHIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-11-16(20)18-13-5-4-12(10-14(13)24-11)25(21,22)9-6-15(19)17-7-3-8-23-2/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide has a molecular weight of 386.50 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 126459773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).