N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

C21H32N4O4S2 — CID 20968422

IUPACN-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCCCCN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C21H32N4O4S2/c1-3-4-10-23(2)13-9-22-20(26)15-25-18-14-17(7-8-19(18)30-16-21(25)27)31(28,29)24-11-5-6-12-24/h7-8,14H,3-6,9-13,15-16H2,1-2H3,(H,22,26)
InChIKeyXRPCHBBCISQXSE-UHFFFAOYSA-N
MW468.65 g/mol
LogP1.76
Rot. Bonds10

About N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (PubChem CID 20968422) has the molecular formula C21H32N4O4S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
PubChem CID20968422
Molecular FormulaC21H32N4O4S2
Molecular Weight468.65 g/mol
Exact Mass468.19
IUPAC NameN-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
SMILESCCCCN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C21H32N4O4S2/c1-3-4-10-23(2)13-9-22-20(26)15-25-18-14-17(7-8-19(18)30-16-21(25)27)31(28,29)24-11-5-6-12-24/h7-8,14H,3-6,9-13,15-16H2,1-2H3,(H,22,26)
InChIKeyXRPCHBBCISQXSE-UHFFFAOYSA-N
XLogP1.76
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (CID 20968422) is N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is CCCCN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21.
What is the InChIKey of N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is XRPCHBBCISQXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S2/c1-3-4-10-23(2)13-9-22-20(26)15-25-18-14-17(7-8-19(18)30-16-21(25)27)31(28,29)24-11-5-6-12-24/h7-8,14H,3-6,9-13,15-16H2,1-2H3,(H,22,26).
What are the key properties of N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?
N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 468.65 g/mol, XLogP of 1.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(methyl)amino]ethyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 20968422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).