3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide

C24H33N3O4S — CID 55785725

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide
SMILESCC(C)Oc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cn1
InChIInChI=1S/C24H33N3O4S/c1-19(2)31-24-14-10-21(18-26-24)17-25-23(28)13-9-20-7-11-22(12-8-20)32(29,30)27-15-5-3-4-6-16-27/h7-8,10-12,14,18-19H,3-6,9,13,15-17H2,1-2H3,(H,25,28)
InChIKeyUYTRVDRFTLBXJV-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.68
Rot. Bonds9

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide (PubChem CID 55785725) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide
PubChem CID55785725
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide
SMILESCC(C)Oc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cn1
InChIInChI=1S/C24H33N3O4S/c1-19(2)31-24-14-10-21(18-26-24)17-25-23(28)13-9-20-7-11-22(12-8-20)32(29,30)27-15-5-3-4-6-16-27/h7-8,10-12,14,18-19H,3-6,9,13,15-17H2,1-2H3,(H,25,28)
InChIKeyUYTRVDRFTLBXJV-UHFFFAOYSA-N
XLogP3.68
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 55844654
2-propan-2-yloxy-5-pyrrolidin-1-ylsulfonylpyridine
CID 5268219
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 56544084
methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate
CID 55732074
3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562799
3-(4-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 27052389
N-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55707386
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562876
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 24646566
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide (CID 55785725) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide is CC(C)Oc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cn1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide?
The InChIKey is UYTRVDRFTLBXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-19(2)31-24-14-10-21(18-26-24)17-25-23(28)13-9-20-7-11-22(12-8-20)32(29,30)27-15-5-3-4-6-16-27/h7-8,10-12,14,18-19H,3-6,9,13,15-17H2,1-2H3,(H,25,28).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide has a molecular weight of 459.61 g/mol, XLogP of 3.68, 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-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide is sourced from PubChem (CID 55785725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).