N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C20H20N4O4S2 — CID 41045768

IUPACN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C20H20N4O4S2/c25-19(12-17-20(26)23-15-7-1-2-8-16(15)29-17)22-13-5-3-6-14(11-13)30(27,28)24-18-9-4-10-21-18/h1-3,5-8,11,17H,4,9-10,12H2,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyPCADPLBPCPGHBA-KRWDZBQOSA-N
MW444.54 g/mol
LogP2.60
Rot. Bonds5

About N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 41045768) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID41045768
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C20H20N4O4S2/c25-19(12-17-20(26)23-15-7-1-2-8-16(15)29-17)22-13-5-3-6-14(11-13)30(27,28)24-18-9-4-10-21-18/h1-3,5-8,11,17H,4,9-10,12H2,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyPCADPLBPCPGHBA-KRWDZBQOSA-N
XLogP2.60
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55993724
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9495359
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804
2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide
CID 55532332
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-sulfamoylphenyl)acetamide
CID 2242401
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-pyridin-3-ylacetamide
CID 11837209
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4833881
N-(3-cyclopentylsulfonylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46468707
N-(3-chloro-4-cyclopentyloxyphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 60574944
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 41045768) is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is PCADPLBPCPGHBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c25-19(12-17-20(26)23-15-7-1-2-8-16(15)29-17)22-13-5-3-6-14(11-13)30(27,28)24-18-9-4-10-21-18/h1-3,5-8,11,17H,4,9-10,12H2,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 444.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 41045768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).