N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

C18H22N2O3S — CID 94006282

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-13-10-17(14(2)20(13)16-6-4-3-5-7-16)18(21)19-11-15-8-9-24(22,23)12-15/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyQCBWKGURNOPWLP-HNNXBMFYSA-N
MW346.45 g/mol
LogP2.26
Rot. Bonds4

About N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (PubChem CID 94006282) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
PubChem CID94006282
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-13-10-17(14(2)20(13)16-6-4-3-5-7-16)18(21)19-11-15-8-9-24(22,23)12-15/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyQCBWKGURNOPWLP-HNNXBMFYSA-N
XLogP2.26
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrrole-3-carboxamide
CID 55678741
2,5-dimethyl-1-phenyl-N-(piperidin-3-ylmethyl)pyrrole-3-carboxamide
CID 119459788
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-1-phenylpyrrole-3-carboxamide
CID 37249177
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 94021918
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylbenzamide
CID 77085411
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2997768
N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 94018334
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107028005
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021405
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021406
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 94020756
2,5-dimethyl-1-phenyl-N-(2-piperidin-3-ylethyl)pyrrole-3-carboxamide;hydrochloride
CID 119554950

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (CID 94006282) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is Cc1cc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The InChIKey is QCBWKGURNOPWLP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13-10-17(14(2)20(13)16-6-4-3-5-7-16)18(21)19-11-15-8-9-24(22,23)12-15/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,19,21)/t15-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 94006282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).