N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

C25H32N4O4S2 — CID 20968415

IUPACN-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCCN(CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)c1ccccc1
InChIInChI=1S/C25H32N4O4S2/c1-2-27(20-9-4-3-5-10-20)14-8-13-26-24(30)18-29-22-17-21(11-12-23(22)34-19-25(29)31)35(32,33)28-15-6-7-16-28/h3-5,9-12,17H,2,6-8,13-16,18-19H2,1H3,(H,26,30)
InChIKeyMQKCYGFWNJOSIR-UHFFFAOYSA-N
MW516.69 g/mol
LogP2.94
Rot. Bonds10

About N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (PubChem CID 20968415) has the molecular formula C25H32N4O4S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
PubChem CID20968415
Molecular FormulaC25H32N4O4S2
Molecular Weight516.69 g/mol
Exact Mass516.19
IUPAC NameN-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCCN(CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)c1ccccc1
InChIInChI=1S/C25H32N4O4S2/c1-2-27(20-9-4-3-5-10-20)14-8-13-26-24(30)18-29-22-17-21(11-12-23(22)34-19-25(29)31)35(32,33)28-15-6-7-16-28/h3-5,9-12,17H,2,6-8,13-16,18-19H2,1H3,(H,26,30)
InChIKeyMQKCYGFWNJOSIR-UHFFFAOYSA-N
XLogP2.94
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20968190
N-[3-(N-ethyl-3-methylanilino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3660980
2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide
CID 46372472
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92504490
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 46372416
N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008313
N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 4064303
N-(3-methoxyphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20903114
2-[6-(diethylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20877262
N-(4-ethylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903155
4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24550601
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide
CID 20964909

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (CID 20968415) is N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is CCN(CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)c1ccccc1.
What is the InChIKey of N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is MQKCYGFWNJOSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S2/c1-2-27(20-9-4-3-5-10-20)14-8-13-26-24(30)18-29-22-17-21(11-12-23(22)34-19-25(29)31)35(32,33)28-15-6-7-16-28/h3-5,9-12,17H,2,6-8,13-16,18-19H2,1H3,(H,26,30).
What are the key properties of N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 516.69 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 20968415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).