N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide

C17H25N5O3S2 — CID 3238996

IUPACN-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide
SMILESCN(CC(=O)NCCN1CCCCCC1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H25N5O3S2/c1-21(13-16(23)18-9-12-22-10-4-2-3-5-11-22)27(24,25)15-8-6-7-14-17(15)20-26-19-14/h6-8H,2-5,9-13H2,1H3,(H,18,23)
InChIKeyQLWVFJKIVPQKKM-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.30
Rot. Bonds7

About N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide

N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide (PubChem CID 3238996) has the molecular formula C17H25N5O3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide
PubChem CID3238996
Molecular FormulaC17H25N5O3S2
Molecular Weight411.55 g/mol
Exact Mass411.14
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide
SMILESCN(CC(=O)NCCN1CCCCCC1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H25N5O3S2/c1-21(13-16(23)18-9-12-22-10-4-2-3-5-11-22)27(24,25)15-8-6-7-14-17(15)20-26-19-14/h6-8H,2-5,9-13H2,1H3,(H,18,23)
InChIKeyQLWVFJKIVPQKKM-UHFFFAOYSA-N
XLogP1.30
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide (CID 3238996) is N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide is CN(CC(=O)NCCN1CCCCCC1)S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide?
The InChIKey is QLWVFJKIVPQKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S2/c1-21(13-16(23)18-9-12-22-10-4-2-3-5-11-22)27(24,25)15-8-6-7-14-17(15)20-26-19-14/h6-8H,2-5,9-13H2,1H3,(H,18,23).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide?
N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide has a molecular weight of 411.55 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetamide is sourced from PubChem (CID 3238996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).