N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide

C20H30N2O5S — CID 55754467

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide
SMILESO=C(CCOCC1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H30N2O5S/c23-20(11-15-26-16-18-6-5-14-27-18)21-17-7-9-19(10-8-17)28(24,25)22-12-3-1-2-4-13-22/h7-10,18H,1-6,11-16H2,(H,21,23)
InChIKeyNEXNBXRGUYEFKU-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.78
Rot. Bonds8

About N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide (PubChem CID 55754467) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide
PubChem CID55754467
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide
SMILESO=C(CCOCC1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H30N2O5S/c23-20(11-15-26-16-18-6-5-14-27-18)21-17-7-9-19(10-8-17)28(24,25)22-12-3-1-2-4-13-22/h7-10,18H,1-6,11-16H2,(H,21,23)
InChIKeyNEXNBXRGUYEFKU-UHFFFAOYSA-N
XLogP2.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(oxolan-2-ylmethoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55753164
N-[2-(azepan-1-yl)-5-morpholin-4-ylsulfonylphenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55759411
3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 55754538
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-ylmethoxy)propanamide
CID 55753197
3-(2-methylpropoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55688252
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
CID 55719707
N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-yl)propanamide
CID 55604794
N-[4-(4-ethoxyphenoxy)phenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55719612
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
3-ethoxy-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 2976005

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide (CID 55754467) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide is O=C(CCOCC1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide?
The InChIKey is NEXNBXRGUYEFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c23-20(11-15-26-16-18-6-5-14-27-18)21-17-7-9-19(10-8-17)28(24,25)22-12-3-1-2-4-13-22/h7-10,18H,1-6,11-16H2,(H,21,23).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide has a molecular weight of 410.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide is sourced from PubChem (CID 55754467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).