ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

C15H24N2O4S — CID 53069155

IUPACethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCCCC2)c(C)n1C
InChIInChI=1S/C15H24N2O4S/c1-4-21-15(18)13-11-14(12(2)16(13)3)22(19,20)17-9-7-5-6-8-10-17/h11H,4-10H2,1-3H3
InChIKeyCDEDFXKUIZOPKF-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.07
Rot. Bonds4

About ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 53069155) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
PubChem CID53069155
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Nameethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCCCC2)c(C)n1C
InChIInChI=1S/C15H24N2O4S/c1-4-21-15(18)13-11-14(12(2)16(13)3)22(19,20)17-9-7-5-6-8-10-17/h11H,4-10H2,1-3H3
InChIKeyCDEDFXKUIZOPKF-UHFFFAOYSA-N
XLogP2.07
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
CID 53068865
ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323552
ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069164
ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323162
ethyl 4-(ethylsulfamoyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069179
N-cycloheptyl-1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068779
methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
CID 53068920
(1,5-dimethyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)-piperidin-1-ylmethanone
CID 53068726
ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate
CID 177323502
N-(2,5-dimethylphenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068882
ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
CID 20927282
ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 177323112

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (CID 53069155) is ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCCCCC2)c(C)n1C.
What is the InChIKey of ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is CDEDFXKUIZOPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-4-21-15(18)13-11-14(12(2)16(13)3)22(19,20)17-9-7-5-6-8-10-17/h11H,4-10H2,1-3H3.
What are the key properties of ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 328.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 53069155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).