N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C21H23N3O6S2 — CID 2206420

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H23N3O6S2/c25-20(15-24-21(26)18-7-3-4-8-19(18)32(24,29)30)22-16-9-11-17(12-10-16)31(27,28)23-13-5-1-2-6-14-23/h3-4,7-12H,1-2,5-6,13-15H2,(H,22,25)
InChIKeyCIRWZGGESKUJHD-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.03
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 2206420) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID2206420
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H23N3O6S2/c25-20(15-24-21(26)18-7-3-4-8-19(18)32(24,29)30)22-16-9-11-17(12-10-16)31(27,28)23-13-5-1-2-6-14-23/h3-4,7-12H,1-2,5-6,13-15H2,(H,22,25)
InChIKeyCIRWZGGESKUJHD-UHFFFAOYSA-N
XLogP2.03
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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acs.jmedchem.1c00409_ST.181
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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 2206420) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is CIRWZGGESKUJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c25-20(15-24-21(26)18-7-3-4-8-19(18)32(24,29)30)22-16-9-11-17(12-10-16)31(27,28)23-13-5-1-2-6-14-23/h3-4,7-12H,1-2,5-6,13-15H2,(H,22,25).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 477.56 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2206420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).