N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide

C20H28N2O3S2 — CID 16933305

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide
SMILESCOc1ccccc1CS(=O)(=O)NCC(c1ccsc1)N1CCCCCC1
InChIInChI=1S/C20H28N2O3S2/c1-25-20-9-5-4-8-18(20)16-27(23,24)21-14-19(17-10-13-26-15-17)22-11-6-2-3-7-12-22/h4-5,8-10,13,15,19,21H,2-3,6-7,11-12,14,16H2,1H3
InChIKeyGHQOCMNRMQRGQN-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.79
Rot. Bonds8

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide (PubChem CID 16933305) has the molecular formula C20H28N2O3S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide
PubChem CID16933305
Molecular FormulaC20H28N2O3S2
Molecular Weight408.59 g/mol
Exact Mass408.15
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide
SMILESCOc1ccccc1CS(=O)(=O)NCC(c1ccsc1)N1CCCCCC1
InChIInChI=1S/C20H28N2O3S2/c1-25-20-9-5-4-8-18(20)16-27(23,24)21-14-19(17-10-13-26-15-17)22-11-6-2-3-7-12-22/h4-5,8-10,13,15,19,21H,2-3,6-7,11-12,14,16H2,1H3
InChIKeyGHQOCMNRMQRGQN-UHFFFAOYSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 29237994
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 29238068
2,6-dimethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931257
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 16933285
2,5-dimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933016
5-ethyl-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933093
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-chlorobenzenesulfonamide
CID 16933225
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-chlorobenzenesulfonamide
CID 40863927
N'-(2-methoxyphenyl)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848858
1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide
CID 16933401
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide
CID 40863945
4-methyl-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16932838

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide (CID 16933305) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide is COc1ccccc1CS(=O)(=O)NCC(c1ccsc1)N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide?
The InChIKey is GHQOCMNRMQRGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S2/c1-25-20-9-5-4-8-18(20)16-27(23,24)21-14-19(17-10-13-26-15-17)22-11-6-2-3-7-12-22/h4-5,8-10,13,15,19,21H,2-3,6-7,11-12,14,16H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(2-methoxyphenyl)methanesulfonamide has a molecular weight of 408.59 g/mol, XLogP of 3.79, 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]-1-(2-methoxyphenyl)methanesulfonamide is sourced from PubChem (CID 16933305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).