3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide

C24H39N3O4S — CID 55520546

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide
SMILESCC(C)C(CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCOCC1
InChIInChI=1S/C24H39N3O4S/c1-20(2)23(26-15-17-31-18-16-26)19-25-24(28)12-9-21-7-10-22(11-8-21)32(29,30)27-13-5-3-4-6-14-27/h7-8,10-11,20,23H,3-6,9,12-19H2,1-2H3,(H,25,28)
InChIKeyJSJISXZZCPIPRS-UHFFFAOYSA-N
MW465.66 g/mol
LogP2.66
Rot. Bonds9

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide (PubChem CID 55520546) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide
PubChem CID55520546
Molecular FormulaC24H39N3O4S
Molecular Weight465.66 g/mol
Exact Mass465.27
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide
SMILESCC(C)C(CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCOCC1
InChIInChI=1S/C24H39N3O4S/c1-20(2)23(26-15-17-31-18-16-26)19-25-24(28)12-9-21-7-10-22(11-8-21)32(29,30)27-13-5-3-4-6-14-27/h7-8,10-11,20,23H,3-6,9,12-19H2,1-2H3,(H,25,28)
InChIKeyJSJISXZZCPIPRS-UHFFFAOYSA-N
XLogP2.66
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43049020
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55657990
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
CID 42907294
3-(4-morpholin-4-ylsulfonylphenyl)-N-(1-piperidin-1-ylpropan-2-yl)propanamide
CID 55652257
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide
CID 43067318
N-(4-morpholin-4-ylbutyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55742177
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
N-(cyclohexylmethyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 24678012
5-(4-bromophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)pentanamide
CID 55758909
N-(2-phenylbutyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43016058
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide (CID 55520546) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide is CC(C)C(CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCOCC1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide?
The InChIKey is JSJISXZZCPIPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-20(2)23(26-15-17-31-18-16-26)19-25-24(28)12-9-21-7-10-22(11-8-21)32(29,30)27-13-5-3-4-6-14-27/h7-8,10-11,20,23H,3-6,9,12-19H2,1-2H3,(H,25,28).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide has a molecular weight of 465.66 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide is sourced from PubChem (CID 55520546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).