N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide

C18H30N2O3S — CID 100759913

IUPACN-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCCCCC2)c(C)c1C
InChIInChI=1S/C18H30N2O3S/c1-15-16(2)18(10-9-17(15)23-3)24(21,22)19-11-8-14-20-12-6-4-5-7-13-20/h9-10,19H,4-8,11-14H2,1-3H3
InChIKeyTXZSTIMVJUFDLU-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.86
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide

N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide (PubChem CID 100759913) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
PubChem CID100759913
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC NameN-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCCCCC2)c(C)c1C
InChIInChI=1S/C18H30N2O3S/c1-15-16(2)18(10-9-17(15)23-3)24(21,22)19-11-8-14-20-12-6-4-5-7-13-20/h9-10,19H,4-8,11-14H2,1-3H3
InChIKeyTXZSTIMVJUFDLU-UHFFFAOYSA-N
XLogP2.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2,3-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 100546802
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
4-ethoxy-2,3-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 16644712
N-[3-(azepan-1-yl)propyl]-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20936121
2-methylsulfonyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 78843443
4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 99839771
4-methoxy-2,3-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 100737435
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
2-methoxy-5-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824169
2-amino-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 61106774
N-[2-(dimethylamino)ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 95969876
3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide
CID 15728778

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide (CID 100759913) is N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCCCCC2)c(C)c1C.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
The InChIKey is TXZSTIMVJUFDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-15-16(2)18(10-9-17(15)23-3)24(21,22)19-11-8-14-20-12-6-4-5-7-13-20/h9-10,19H,4-8,11-14H2,1-3H3.
What are the key properties of N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide?
N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide has a molecular weight of 354.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-4-methoxy-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 100759913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).