N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide

C21H30N2O3S2 — CID 29238068

IUPACN-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide
SMILESCOc1ccc(CCS(=O)(=O)NC[C@H](c2ccsc2)N2CCCCCC2)cc1
InChIInChI=1S/C21H30N2O3S2/c1-26-20-8-6-18(7-9-20)11-15-28(24,25)22-16-21(19-10-14-27-17-19)23-12-4-2-3-5-13-23/h6-10,14,17,21-22H,2-5,11-13,15-16H2,1H3/t21-/m1/s1
InChIKeyKQZRLKGTJNLHEI-OAQYLSRUSA-N
MW422.62 g/mol
LogP3.84
Rot. Bonds9

About N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide

N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide (PubChem CID 29238068) has the molecular formula C21H30N2O3S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide
PubChem CID29238068
Molecular FormulaC21H30N2O3S2
Molecular Weight422.62 g/mol
Exact Mass422.17
IUPAC NameN-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide
SMILESCOc1ccc(CCS(=O)(=O)NC[C@H](c2ccsc2)N2CCCCCC2)cc1
InChIInChI=1S/C21H30N2O3S2/c1-26-20-8-6-18(7-9-20)11-15-28(24,25)22-16-21(19-10-14-27-17-19)23-12-4-2-3-5-13-23/h6-10,14,17,21-22H,2-5,11-13,15-16H2,1H3/t21-/m1/s1
InChIKeyKQZRLKGTJNLHEI-OAQYLSRUSA-N
XLogP3.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 16931779
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 29237994
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide
CID 16933305
2-(4-methoxyphenoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)acetamide
CID 16931623
2,5-dimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933016
4-methoxy-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932940
5-ethyl-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933093
4-methyl-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932838
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-methylbenzenesulfonamide
CID 16933238
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 16933285
2-methoxy-N-(2-phenyl-2-piperidin-1-ylethyl)ethanesulfonamide
CID 110356277
N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)propanamide
CID 16931322

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide?
The IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide (CID 29238068) is N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide.
What is the SMILES notation for N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide?
The canonical SMILES for N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide is COc1ccc(CCS(=O)(=O)NC[C@H](c2ccsc2)N2CCCCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide?
The InChIKey is KQZRLKGTJNLHEI-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30N2O3S2/c1-26-20-8-6-18(7-9-20)11-15-28(24,25)22-16-21(19-10-14-27-17-19)23-12-4-2-3-5-13-23/h6-10,14,17,21-22H,2-5,11-13,15-16H2,1H3/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide?
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide has a molecular weight of 422.62 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide is sourced from PubChem (CID 29238068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).