N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

C18H29N3O5S2 — CID 55508029

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCCCCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N3O5S2/c1-3-4-10-21(15-7-11-27(23,24)14-15)18(22)17-12-16(13-19(17)2)28(25,26)20-8-5-6-9-20/h12-13,15H,3-11,14H2,1-2H3
InChIKeyLTSGXAVZDYEFSP-UHFFFAOYSA-N
MW431.58 g/mol
LogP1.24
Rot. Bonds7

About N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 55508029) has the molecular formula C18H29N3O5S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
PubChem CID55508029
Molecular FormulaC18H29N3O5S2
Molecular Weight431.58 g/mol
Exact Mass431.15
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCCCCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H29N3O5S2/c1-3-4-10-21(15-7-11-27(23,24)14-15)18(22)17-12-16(13-19(17)2)28(25,26)20-8-5-6-9-20/h12-13,15H,3-11,14H2,1-2H3
InChIKeyLTSGXAVZDYEFSP-UHFFFAOYSA-N
XLogP1.24
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide with MolForge

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Related Compounds

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 41167231
1-methyl-4-piperidin-1-ylsulfonyl-N-propyl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 119530376
N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 55483224
N-(cyclohexylmethyl)-N-cyclopropyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 87028777
4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide
CID 55824875
5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide
CID 24978947
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
CID 60955727
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 40774867
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55377281
N-cyclopropyl-1-methyl-4-piperidin-1-ylsulfonyl-N-[(4-propan-2-ylphenyl)methyl]pyrrole-2-carboxamide
CID 55633668
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3397034

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (CID 55508029) is N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is CCCCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is LTSGXAVZDYEFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S2/c1-3-4-10-21(15-7-11-27(23,24)14-15)18(22)17-12-16(13-19(17)2)28(25,26)20-8-5-6-9-20/h12-13,15H,3-11,14H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 55508029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).