[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

C24H32N2O5S — CID 5203768

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1C
InChIInChI=1S/C24H32N2O5S/c1-4-13-26-18(2)16-22(19(26)3)23(27)17-31-24(28)20-9-11-21(12-10-20)32(29,30)25-14-7-5-6-8-15-25/h9-12,16H,4-8,13-15,17H2,1-3H3
InChIKeySWWNXUAHZFMQOS-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.12
Rot. Bonds8

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 5203768) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID5203768
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1C
InChIInChI=1S/C24H32N2O5S/c1-4-13-26-18(2)16-22(19(26)3)23(27)17-31-24(28)20-9-11-21(12-10-20)32(29,30)25-14-7-5-6-8-15-25/h9-12,16H,4-8,13-15,17H2,1-3H3
InChIKeySWWNXUAHZFMQOS-UHFFFAOYSA-N
XLogP4.12
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5228524
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7604785
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5109511
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2410439
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone
CID 60596973
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988389
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275044
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2659545
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2388467

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 5203768) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is CCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is SWWNXUAHZFMQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-4-13-26-18(2)16-22(19(26)3)23(27)17-31-24(28)20-9-11-21(12-10-20)32(29,30)25-14-7-5-6-8-15-25/h9-12,16H,4-8,13-15,17H2,1-3H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 460.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 5203768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).