5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide

C24H33N3O4S2 — CID 55336369

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C24H33N3O4S2/c1-31-22-11-10-19(33(29,30)27-14-4-2-3-5-15-27)17-20(22)24(28)25-18-21(23-9-8-16-32-23)26-12-6-7-13-26/h8-11,16-17,21H,2-7,12-15,18H2,1H3,(H,25,28)
InChIKeyXRKSGAIERFQPNI-UHFFFAOYSA-N
MW491.68 g/mol
LogP3.89
Rot. Bonds8

About 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide

5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide (PubChem CID 55336369) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
PubChem CID55336369
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C24H33N3O4S2/c1-31-22-11-10-19(33(29,30)27-14-4-2-3-5-15-27)17-20(22)24(28)25-18-21(23-9-8-16-32-23)26-12-6-7-13-26/h8-11,16-17,21H,2-7,12-15,18H2,1H3,(H,25,28)
InChIKeyXRKSGAIERFQPNI-UHFFFAOYSA-N
XLogP3.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[(2S)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950107
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide
CID 35133379
3,4,5-trimethoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17014085
3-chloro-4-methoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17013147
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide
CID 112504783
2-methoxy-N-propyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 27244612
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43006589
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 41155776
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 28591138
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119430959
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-chlorobenzamide
CID 17012442
3-(4-piperidin-1-ylsulfonylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
CID 43006531

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide (CID 55336369) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The InChIKey is XRKSGAIERFQPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-31-22-11-10-19(33(29,30)27-14-4-2-3-5-15-27)17-20(22)24(28)25-18-21(23-9-8-16-32-23)26-12-6-7-13-26/h8-11,16-17,21H,2-7,12-15,18H2,1H3,(H,25,28).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide has a molecular weight of 491.68 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 55336369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).