3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide

C24H33N3O3S2 — CID 25360181

IUPAC3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H](c1cccs1)N1CCCC1
InChIInChI=1S/C24H33N3O3S2/c1-19(23(22-12-9-17-31-22)26-13-6-7-14-26)25-24(28)20-10-8-11-21(18-20)32(29,30)27-15-4-2-3-5-16-27/h8-12,17-19,23H,2-7,13-16H2,1H3,(H,25,28)/t19-,23+/m0/s1
InChIKeyBBQNGRZIFSMLLQ-WMZHIEFXSA-N
MW475.68 g/mol
LogP4.27
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide

3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide (PubChem CID 25360181) has the molecular formula C24H33N3O3S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
PubChem CID25360181
Molecular FormulaC24H33N3O3S2
Molecular Weight475.68 g/mol
Exact Mass475.20
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H](c1cccs1)N1CCCC1
InChIInChI=1S/C24H33N3O3S2/c1-19(23(22-12-9-17-31-22)26-13-6-7-14-26)25-24(28)20-10-8-11-21(18-20)32(29,30)27-15-4-2-3-5-16-27/h8-12,17-19,23H,2-7,13-16H2,1H3,(H,25,28)/t19-,23+/m0/s1
InChIKeyBBQNGRZIFSMLLQ-WMZHIEFXSA-N
XLogP4.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methyl-1-thiophen-2-ylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55923006
3-(diethylsulfamoyl)-N-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2330968
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
N-[(R)-cyclopropyl(thiophen-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 51484712
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
N-[1-oxo-1-[2-(3-piperidin-1-ylsulfonylbenzoyl)hydrazinyl]propan-2-yl]thiophene-2-carboxamide
CID 55489674
N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 132664657
3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 53285860
N-[(1R)-1-(1-adamantyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 7929606
2-[(2-piperidin-1-yl-2-thiophen-2-ylethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829053
N-benzhydryl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2420116
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9301531

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide (CID 25360181) is 3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide is C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H](c1cccs1)N1CCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The InChIKey is BBQNGRZIFSMLLQ-WMZHIEFXSA-N. The full InChI is InChI=1S/C24H33N3O3S2/c1-19(23(22-12-9-17-31-22)26-13-6-7-14-26)25-24(28)20-10-8-11-21(18-20)32(29,30)27-15-4-2-3-5-16-27/h8-12,17-19,23H,2-7,13-16H2,1H3,(H,25,28)/t19-,23+/m0/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide has a molecular weight of 475.68 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(1R,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 25360181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).