N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

C17H17N3O4S2 — CID 22551631

IUPACN-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)n1
InChIInChI=1S/C17H17N3O4S2/c1-11-3-2-4-15(18-11)20-16(21)7-8-26(23,24)12-5-6-14-13(9-12)19-17(22)10-25-14/h2-6,9H,7-8,10H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyWOZSAXBCQHKUSF-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.24
Rot. Bonds5

About N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide

N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (PubChem CID 22551631) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
PubChem CID22551631
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC NameN-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
SMILESCc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)n1
InChIInChI=1S/C17H17N3O4S2/c1-11-3-2-4-15(18-11)20-16(21)7-8-26(23,24)12-5-6-14-13(9-12)19-17(22)10-25-14/h2-6,9H,7-8,10H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyWOZSAXBCQHKUSF-UHFFFAOYSA-N
XLogP2.24
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The IUPAC name of N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide (CID 22551631) is N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is Cc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)n1.
What is the InChIKey of N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
The InChIKey is WOZSAXBCQHKUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-11-3-2-4-15(18-11)20-16(21)7-8-26(23,24)12-5-6-14-13(9-12)19-17(22)10-25-14/h2-6,9H,7-8,10H2,1H3,(H,19,22)(H,18,20,21).
What are the key properties of N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide?
N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide has a molecular weight of 391.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 22551631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).