2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide

C18H25N3O4S — CID 99926742

IUPAC2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
SMILESCCCC[C@H]1C=CCN1C(=O)c1cccc(S(=O)(=O)NCC(=O)NC)c1
InChIInChI=1S/C18H25N3O4S/c1-3-4-8-15-9-6-11-21(15)18(23)14-7-5-10-16(12-14)26(24,25)20-13-17(22)19-2/h5-7,9-10,12,15,20H,3-4,8,11,13H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyIUPLJIQDBYGCRT-HNNXBMFYSA-N
MW379.48 g/mol
LogP1.28
Rot. Bonds8

About 2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide

2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide (PubChem CID 99926742) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
PubChem CID99926742
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
SMILESCCCC[C@H]1C=CCN1C(=O)c1cccc(S(=O)(=O)NCC(=O)NC)c1
InChIInChI=1S/C18H25N3O4S/c1-3-4-8-15-9-6-11-21(15)18(23)14-7-5-10-16(12-14)26(24,25)20-13-17(22)19-2/h5-7,9-10,12,15,20H,3-4,8,11,13H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyIUPLJIQDBYGCRT-HNNXBMFYSA-N
XLogP1.28
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3-carbamothioylphenyl)sulfonylamino]-N-methylacetamide
CID 43310617
N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17226649
5-[3-[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-1,3-dihydroindol-2-one
CID 126424334
3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
CID 17226694
N-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17226728
(2R)-2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide
CID 97286220
N-ethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 93232744
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
1-[3-(ethylsulfamoyl)benzoyl]-N-methylpiperidine-4-carboxamide
CID 43064085
2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
CID 70716058
N-cyclopropyl-3-(pentylsulfamoyl)benzamide
CID 109062314
N-(cyclopropylmethyl)-3-[4-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119563230

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide?
The IUPAC name of 2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide (CID 99926742) is 2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide?
The canonical SMILES for 2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide is CCCC[C@H]1C=CCN1C(=O)c1cccc(S(=O)(=O)NCC(=O)NC)c1.
What is the InChIKey of 2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide?
The InChIKey is IUPLJIQDBYGCRT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-3-4-8-15-9-6-11-21(15)18(23)14-7-5-10-16(12-14)26(24,25)20-13-17(22)19-2/h5-7,9-10,12,15,20H,3-4,8,11,13H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of 2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide?
2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide has a molecular weight of 379.48 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2S)-2-butyl-2,5-dihydropyrrole-1-carbonyl]phenyl]sulfonylamino]-N-methylacetamide is sourced from PubChem (CID 99926742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).