N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide

C23H32N2O3S — CID 16890780

IUPACN-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N3CCCCCC3)cc2)cc1C
InChIInChI=1S/C23H32N2O3S/c1-19-18-22(13-14-23(19)28-2)29(26,27)24-15-7-8-20-9-11-21(12-10-20)25-16-5-3-4-6-17-25/h9-14,18,24H,3-8,15-17H2,1-2H3
InChIKeyHUWCRKRMPFXPPS-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.30
Rot. Bonds8

About N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide

N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 16890780) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID16890780
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(N3CCCCCC3)cc2)cc1C
InChIInChI=1S/C23H32N2O3S/c1-19-18-22(13-14-23(19)28-2)29(26,27)24-15-7-8-20-9-11-21(12-10-20)25-16-5-3-4-6-17-25/h9-14,18,24H,3-8,15-17H2,1-2H3
InChIKeyHUWCRKRMPFXPPS-UHFFFAOYSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3-methyl-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891183
3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891167
4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16890546
4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126227
4-ethoxy-3-methyl-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16891028
3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890745
4-methoxy-3,5-dimethyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16890547
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890929
4-bromo-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16890912
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16890918
3,4-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890585
4-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16891081

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide (CID 16890780) is N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCc2ccc(N3CCCCCC3)cc2)cc1C.
What is the InChIKey of N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is HUWCRKRMPFXPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-19-18-22(13-14-23(19)28-2)29(26,27)24-15-7-8-20-9-11-21(12-10-20)25-16-5-3-4-6-17-25/h9-14,18,24H,3-8,15-17H2,1-2H3.
What are the key properties of N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide?
N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 416.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 16890780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).