N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide

C21H30N2O3S2 — CID 16933273

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCCCCC2)cc1C
InChIInChI=1S/C21H30N2O3S2/c1-3-26-21-9-8-19(14-17(21)2)28(24,25)22-15-20(18-10-13-27-16-18)23-11-6-4-5-7-12-23/h8-10,13-14,16,20,22H,3-7,11-12,15H2,1-2H3
InChIKeyGYNLABRBQIYMIN-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.35
Rot. Bonds8

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide (PubChem CID 16933273) has the molecular formula C21H30N2O3S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide
PubChem CID16933273
Molecular FormulaC21H30N2O3S2
Molecular Weight422.62 g/mol
Exact Mass422.17
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCCCCC2)cc1C
InChIInChI=1S/C21H30N2O3S2/c1-3-26-21-9-8-19(14-17(21)2)28(24,25)22-15-20(18-10-13-27-16-18)23-11-6-4-5-7-12-23/h8-10,13-14,16,20,22H,3-7,11-12,15H2,1-2H3
InChIKeyGYNLABRBQIYMIN-UHFFFAOYSA-N
XLogP4.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-3-methyl-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933173
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 16933373
4-methoxy-3-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932942
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 16933285
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-methylbenzenesulfonamide
CID 16933238
4-methyl-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932838
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]naphthalene-2-sulfonamide
CID 40863993
N-[2,6-dimethyl-4-[(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)sulfamoyl]phenyl]acetamide
CID 16933080
4-bromo-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932837
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide
CID 40863945
4-propan-2-yl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzenesulfonamide
CID 40863323
4-chloro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933039

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide (CID 16933273) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCCCCC2)cc1C.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide?
The InChIKey is GYNLABRBQIYMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S2/c1-3-26-21-9-8-19(14-17(21)2)28(24,25)22-15-20(18-10-13-27-16-18)23-11-6-4-5-7-12-23/h8-10,13-14,16,20,22H,3-7,11-12,15H2,1-2H3.
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide has a molecular weight of 422.62 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 16933273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).