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

C19H29N3O4S — CID 9204753

IUPACN-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
SMILESCC(=O)NCCNC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H29N3O4S/c1-16(23)20-12-13-21-19(24)11-8-17-6-9-18(10-7-17)27(25,26)22-14-4-2-3-5-15-22/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,20,23)(H,21,24)
InChIKeyMHNQWKZWDLCJDN-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.44
Rot. Bonds8

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

N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide (PubChem CID 9204753) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
PubChem CID9204753
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC NameN-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
SMILESCC(=O)NCCNC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H29N3O4S/c1-16(23)20-12-13-21-19(24)11-8-17-6-9-18(10-7-17)27(25,26)22-14-4-2-3-5-15-22/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,20,23)(H,21,24)
InChIKeyMHNQWKZWDLCJDN-UHFFFAOYSA-N
XLogP1.44
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119405466
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
3-[4-(propylsulfamoyl)phenyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]propanamide
CID 100796461
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55735202
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43059010
2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid
CID 119249808
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27861128
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 30954787
N-(4-morpholin-4-ylbutyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55742177
3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562799
N-[2-(3-fluorophenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26996547

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide?
The IUPAC name of N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide (CID 9204753) is N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide is CC(=O)NCCNC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide?
The InChIKey is MHNQWKZWDLCJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-16(23)20-12-13-21-19(24)11-8-17-6-9-18(10-7-17)27(25,26)22-14-4-2-3-5-15-22/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide?
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide has a molecular weight of 395.53 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide is sourced from PubChem (CID 9204753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).