N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide

C22H26ClN3O4S — CID 24980850

IUPACN-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide
SMILESO=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H26ClN3O4S/c23-18-10-8-17(9-11-18)22(28)24-13-12-21(27)25-19-6-5-7-20(16-19)31(29,30)26-14-3-1-2-4-15-26/h5-11,16H,1-4,12-15H2,(H,24,28)(H,25,27)
InChIKeyYQMDRGNNILEPFK-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.66
Rot. Bonds7

About N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide

N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide (PubChem CID 24980850) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide
PubChem CID24980850
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC NameN-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide
SMILESO=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H26ClN3O4S/c23-18-10-8-17(9-11-18)22(28)24-13-12-21(27)25-19-6-5-7-20(16-19)31(29,30)26-14-3-1-2-4-15-26/h5-11,16H,1-4,12-15H2,(H,24,28)(H,25,27)
InChIKeyYQMDRGNNILEPFK-UHFFFAOYSA-N
XLogP3.66
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide?
The IUPAC name of N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide (CID 24980850) is N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide.
What is the SMILES notation for N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide?
The canonical SMILES for N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide is O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide?
The InChIKey is YQMDRGNNILEPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c23-18-10-8-17(9-11-18)22(28)24-13-12-21(27)25-19-6-5-7-20(16-19)31(29,30)26-14-3-1-2-4-15-26/h5-11,16H,1-4,12-15H2,(H,24,28)(H,25,27).
What are the key properties of N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide?
N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide has a molecular weight of 463.99 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-4-chlorobenzamide is sourced from PubChem (CID 24980850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).