N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C18H28N4O5S2 — CID 55429567

IUPACN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCN3S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C18H28N4O5S2/c1-3-20-11-13-21(14-12-20)29(26,27)16-8-6-15(7-9-16)19-18(23)17-5-4-10-22(17)28(2,24)25/h6-9,17H,3-5,10-14H2,1-2H3,(H,19,23)
InChIKeyPJTLREPQIJTKDL-UHFFFAOYSA-N
MW444.58 g/mol
LogP0.38
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide

N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 55429567) has the molecular formula C18H28N4O5S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID55429567
Molecular FormulaC18H28N4O5S2
Molecular Weight444.58 g/mol
Exact Mass444.15
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCN3S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C18H28N4O5S2/c1-3-20-11-13-21(14-12-20)29(26,27)16-8-6-15(7-9-16)19-18(23)17-5-4-10-22(17)28(2,24)25/h6-9,17H,3-5,10-14H2,1-2H3,(H,19,23)
InChIKeyPJTLREPQIJTKDL-UHFFFAOYSA-N
XLogP0.38
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240484
(2R)-N-(4-acetylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27444312
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
N-[4-(2-hydroxyethyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 61221418
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
N-[4-(methylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093594
1-(4-bromophenyl)sulfonyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24617132
(2R)-1-(4-fluorophenyl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 40797428
(2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55943395
1-methylsulfonyl-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 17412915
N-[4-(4-methylphenoxy)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429298
(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 131893969

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 55429567) is N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide is CCN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCN3S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is PJTLREPQIJTKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S2/c1-3-20-11-13-21(14-12-20)29(26,27)16-8-6-15(7-9-16)19-18(23)17-5-4-10-22(17)28(2,24)25/h6-9,17H,3-5,10-14H2,1-2H3,(H,19,23).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 55429567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).