ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate

C17H26N4O5S — CID 3242023

IUPACethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIInChI=1S/C17H26N4O5S/c1-3-26-17(23)20-10-8-19(9-11-20)16(22)15-12-14(13-18(15)2)27(24,25)21-6-4-5-7-21/h12-13H,3-11H2,1-2H3
InChIKeyNRXBQIFMJCPBKL-UHFFFAOYSA-N
MW398.49 g/mol
LogP0.72
Rot. Bonds4

About ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate

ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate (PubChem CID 3242023) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate
PubChem CID3242023
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Nameethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIInChI=1S/C17H26N4O5S/c1-3-26-17(23)20-10-8-19(9-11-20)16(22)15-12-14(13-18(15)2)27(24,25)21-6-4-5-7-21/h12-13H,3-11H2,1-2H3
InChIKeyNRXBQIFMJCPBKL-UHFFFAOYSA-N
XLogP0.72
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-(piperazine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 9504111
ethyl 4-({[4-(2,3-dihydro-1H-indol-1-ylsulfonyl)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)piperidine-1-carboxylate
CID 3243572
ethyl 4-({[1-methyl-4-(pyrrolidin-1-ylsulfonyl)-1H-pyrrol-2-yl]carbonyl}amino)piperidine-1-carboxylate
CID 3244091
ethyl 4-{[5-(ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}piperazine-1-carboxylate
CID 3245578
1-[1-Methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carbonyl]-4-phenylpiperazine
CID 6625570
N,1-Dimethyl-N-(4-methylphenyl)-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 6625756
1-(3-Chlorophenyl)-4-[1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carbonyl]piperazine
CID 16017801
N,N-diethyl-4-(piperidin-1-ylsulfonyl)-1H-pyrrole-2-carboxamide
CID 22552107
N-cyclohexyl-N-methyl-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 24791926
[4-(Benzenesulfonyl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 24980959
N-benzyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 6625794
N,1-Dimethyl-N-(3-methylphenyl)-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16017827

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate (CID 3242023) is ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1.
What is the InChIKey of ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is NRXBQIFMJCPBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-3-26-17(23)20-10-8-19(9-11-20)16(22)15-12-14(13-18(15)2)27(24,25)21-6-4-5-7-21/h12-13H,3-11H2,1-2H3.
What are the key properties of ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate?
ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 3242023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).