N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide

C20H29N3O3S — CID 20935777

IUPACN-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCCCCC3)c2)on1
InChIInChI=1S/C20H29N3O3S/c1-16-8-9-18(19-14-17(2)22-26-19)15-20(16)27(24,25)21-10-7-13-23-11-5-3-4-6-12-23/h8-9,14-15,21H,3-7,10-13H2,1-2H3
InChIKeyLCCLRTDVEQNHOH-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.50
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide

N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 20935777) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID20935777
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCCCCC3)c2)on1
InChIInChI=1S/C20H29N3O3S/c1-16-8-9-18(19-14-17(2)22-26-19)15-20(16)27(24,25)21-10-7-13-23-11-5-3-4-6-12-23/h8-9,14-15,21H,3-7,10-13H2,1-2H3
InChIKeyLCCLRTDVEQNHOH-UHFFFAOYSA-N
XLogP3.50
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 20935777) is N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCCCCC3)c2)on1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is LCCLRTDVEQNHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-16-8-9-18(19-14-17(2)22-26-19)15-20(16)27(24,25)21-10-7-13-23-11-5-3-4-6-12-23/h8-9,14-15,21H,3-7,10-13H2,1-2H3.
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?
N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 391.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 20935777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).