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

C20H22N2O4S2 — CID 126459779

IUPAC3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)SCC(=O)N2)NCCCc1ccccc1
InChIInChI=1S/C20H22N2O4S2/c23-19(21-11-4-7-15-5-2-1-3-6-15)10-12-28(25,26)16-8-9-17-18(13-16)27-14-20(24)22-17/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,21,23)(H,22,24)
InChIKeyBDUUXKXXLXWNKF-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.64
Rot. Bonds8

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

3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide (PubChem CID 126459779) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
PubChem CID126459779
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)SCC(=O)N2)NCCCc1ccccc1
InChIInChI=1S/C20H22N2O4S2/c23-19(21-11-4-7-15-5-2-1-3-6-15)10-12-28(25,26)16-8-9-17-18(13-16)27-14-20(24)22-17/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,21,23)(H,22,24)
InChIKeyBDUUXKXXLXWNKF-UHFFFAOYSA-N
XLogP2.64
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551363
N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551701
N-(4-chlorophenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459842
3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 17394149
N-(3-fluoro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459573
N-(5-methyl-2-pyridinyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126458855
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 22551267
N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551657
N-methyl-N-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 155900423
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-3-phenylpropanamide
CID 37015148
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
The IUPAC name of 3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide (CID 126459779) is 3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide is O=C(CCS(=O)(=O)c1ccc2c(c1)SCC(=O)N2)NCCCc1ccccc1.
What is the InChIKey of 3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
The InChIKey is BDUUXKXXLXWNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c23-19(21-11-4-7-15-5-2-1-3-6-15)10-12-28(25,26)16-8-9-17-18(13-16)27-14-20(24)22-17/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,21,23)(H,22,24).
What are the key properties of 3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide?
3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide has a molecular weight of 418.54 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 126459779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).