N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

C17H17N3O4S2 — CID 126458855

IUPACN-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)SCC(=O)N3)nc1
InChIInChI=1S/C17H17N3O4S2/c1-11-2-5-15(18-9-11)20-16(21)6-7-26(23,24)12-3-4-13-14(8-12)25-10-17(22)19-13/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyAJLNGQGUSRATQE-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.24
Rot. Bonds5

About N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (PubChem CID 126458855) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
PubChem CID126458855
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC NameN-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)SCC(=O)N3)nc1
InChIInChI=1S/C17H17N3O4S2/c1-11-2-5-15(18-9-11)20-16(21)6-7-26(23,24)12-3-4-13-14(8-12)25-10-17(22)19-13/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyAJLNGQGUSRATQE-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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Related Compounds

N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459573
N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 155900423
N-(4-fluoro-2-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551705
N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 8004090
3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 126459779
N-(2,4-difluorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551645
N-(2-methylcyclohexyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 24791934
N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551657
N-(3,5-dimethylphenyl)-3-[[(2S)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090263
N-(3,5-dimethylphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122182
N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121957
N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090493

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (CID 126458855) is N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)SCC(=O)N3)nc1.
What is the InChIKey of N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The InChIKey is AJLNGQGUSRATQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-11-2-5-15(18-9-11)20-16(21)6-7-26(23,24)12-3-4-13-14(8-12)25-10-17(22)19-13/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)(H,18,20,21).
What are the key properties of N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-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-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 126458855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).