N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

C18H17FN2O4S2 — CID 126459573

IUPACN-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)SCC(=O)N3)cc1F
InChIInChI=1S/C18H17FN2O4S2/c1-11-2-3-12(8-14(11)19)20-17(22)6-7-27(24,25)13-4-5-15-16(9-13)26-10-18(23)21-15/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyBNHPUYQRWJFLTG-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.98
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide

N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (PubChem CID 126459573) has the molecular formula C18H17FN2O4S2 and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
PubChem CID126459573
Molecular FormulaC18H17FN2O4S2
Molecular Weight408.48 g/mol
Exact Mass408.06
IUPAC NameN-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
SMILESCc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)SCC(=O)N3)cc1F
InChIInChI=1S/C18H17FN2O4S2/c1-11-2-3-12(8-14(11)19)20-17(22)6-7-27(24,25)13-4-5-15-16(9-13)26-10-18(23)21-15/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyBNHPUYQRWJFLTG-UHFFFAOYSA-N
XLogP2.98
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459842
N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126458855
N-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 9216116
N-(4-fluoro-2-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551705
N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121957
N-(2,4-difluorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551645
3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 22551669
3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 126459779
N-(3,4-dimethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551778
N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 155900423
N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090219
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457865

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide (CID 126459573) is N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)SCC(=O)N3)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
The InChIKey is BNHPUYQRWJFLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S2/c1-11-2-3-12(8-14(11)19)20-17(22)6-7-27(24,25)13-4-5-15-16(9-13)26-10-18(23)21-15/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide?
N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide has a molecular weight of 408.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 126459573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).