3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide

C22H29N3O5S — CID 24550982

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCC(=O)NCc1ccco1
InChIInChI=1S/C22H29N3O5S/c26-21(24-17-22(27)23-16-19-6-5-15-30-19)12-9-18-7-10-20(11-8-18)31(28,29)25-13-3-1-2-4-14-25/h5-8,10-11,15H,1-4,9,12-14,16-17H2,(H,23,27)(H,24,26)
InChIKeyHMLGAVHJDWLQEX-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.21
Rot. Bonds9

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide (PubChem CID 24550982) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide
PubChem CID24550982
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCC(=O)NCc1ccco1
InChIInChI=1S/C22H29N3O5S/c26-21(24-17-22(27)23-16-19-6-5-15-30-19)12-9-18-7-10-20(11-8-18)31(28,29)25-13-3-1-2-4-14-25/h5-8,10-11,15H,1-4,9,12-14,16-17H2,(H,23,27)(H,24,26)
InChIKeyHMLGAVHJDWLQEX-UHFFFAOYSA-N
XLogP2.21
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-(4-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 27052389
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
N-(furan-2-ylmethyl)-5-piperidin-1-ylsulfonylpentanamide
CID 110299780
3-(azepan-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 109018473
N-(furan-2-ylmethyl)-3-piperidin-1-ylpropanamide
CID 110688280
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562799
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110937740
N-[3-(furan-2-ylmethoxy)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55461553

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide (CID 24550982) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCC(=O)NCc1ccco1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide?
The InChIKey is HMLGAVHJDWLQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c26-21(24-17-22(27)23-16-19-6-5-15-30-19)12-9-18-7-10-20(11-8-18)31(28,29)25-13-3-1-2-4-14-25/h5-8,10-11,15H,1-4,9,12-14,16-17H2,(H,23,27)(H,24,26).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide has a molecular weight of 447.56 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide is sourced from PubChem (CID 24550982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).