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

C26H26N2O4S2 — CID 22551701

IUPACN-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
SMILESO=C1CSc2ccc(S(=O)(=O)CCC(=O)N(CCc3ccccc3)Cc3ccccc3)cc2N1
InChIInChI=1S/C26H26N2O4S2/c29-25-19-33-24-12-11-22(17-23(24)27-25)34(31,32)16-14-26(30)28(18-21-9-5-2-6-10-21)15-13-20-7-3-1-4-8-20/h1-12,17H,13-16,18-19H2,(H,27,29)
InChIKeyPVPADRUROPNPNV-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.17
Rot. Bonds9

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

N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide (PubChem CID 22551701) has the molecular formula C26H26N2O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
PubChem CID22551701
Molecular FormulaC26H26N2O4S2
Molecular Weight494.64 g/mol
Exact Mass494.13
IUPAC NameN-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
SMILESO=C1CSc2ccc(S(=O)(=O)CCC(=O)N(CCc3ccccc3)Cc3ccccc3)cc2N1
InChIInChI=1S/C26H26N2O4S2/c29-25-19-33-24-12-11-22(17-23(24)27-25)34(31,32)16-14-26(30)28(18-21-9-5-2-6-10-21)15-13-20-7-3-1-4-8-20/h1-12,17H,13-16,18-19H2,(H,27,29)
InChIKeyPVPADRUROPNPNV-UHFFFAOYSA-N
XLogP4.17
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]-N-(3-phenylpropyl)propanamide
CID 126459779
N-benzyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550066
N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551657
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-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
CID 22551367
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 20926958
N-(4-fluoro-2-methylphenyl)-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551705
3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 22551669
N-[3-[benzyl(methyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41306034
6-[(2,6-dichlorophenyl)methylsulfonyl]-4H-1,4-benzothiazin-3-one
CID 90074925

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide (CID 22551701) is N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide is O=C1CSc2ccc(S(=O)(=O)CCC(=O)N(CCc3ccccc3)Cc3ccccc3)cc2N1.
What is the InChIKey of N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide?
The InChIKey is PVPADRUROPNPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S2/c29-25-19-33-24-12-11-22(17-23(24)27-25)34(31,32)16-14-26(30)28(18-21-9-5-2-6-10-21)15-13-20-7-3-1-4-8-20/h1-12,17H,13-16,18-19H2,(H,27,29).
What are the key properties of N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide?
N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide has a molecular weight of 494.64 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 22551701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).