N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide

C26H22N6O3S — CID 166183856

IUPACN-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc3n[nH]nc3c2)c1)N1CCn2cccc2C1c1ccccc1
InChIInChI=1S/C26H22N6O3S/c33-26(32-15-14-31-13-5-10-24(31)25(32)18-6-2-1-3-7-18)19-8-4-9-20(16-19)29-36(34,35)21-11-12-22-23(17-21)28-30-27-22/h1-13,16-17,25,29H,14-15H2,(H,27,28,30)
InChIKeyNMGGTSSRTDMSET-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.81
Rot. Bonds5

About N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide

N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide (PubChem CID 166183856) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide
PubChem CID166183856
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC NameN-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc3n[nH]nc3c2)c1)N1CCn2cccc2C1c1ccccc1
InChIInChI=1S/C26H22N6O3S/c33-26(32-15-14-31-13-5-10-24(31)25(32)18-6-2-1-3-7-18)19-8-4-9-20(16-19)29-36(34,35)21-11-12-22-23(17-21)28-30-27-22/h1-13,16-17,25,29H,14-15H2,(H,27,28,30)
InChIKeyNMGGTSSRTDMSET-UHFFFAOYSA-N
XLogP3.81
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-4-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)benzenesulfonamide
CID 55985293
(3-fluorophenyl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 24859698
(5-methyl-1H-pyrazol-3-yl)-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 51093120
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
(3-fluorophenyl)-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 93115169
N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40954193
N-[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]benzenesulfonamide;hydrochloride
CID 119487809
1-[3-(benzenesulfonamido)benzoyl]-N-methylpyrrolidine-2-carboxamide
CID 50816019
N-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 119470172
3-(2H-benzotriazol-5-ylsulfonylamino)-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 95789726
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
(1S)-N-(3,4-dichlorophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387321

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide?
The IUPAC name of N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide (CID 166183856) is N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide.
What is the SMILES notation for N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide?
The canonical SMILES for N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide is O=C(c1cccc(NS(=O)(=O)c2ccc3n[nH]nc3c2)c1)N1CCn2cccc2C1c1ccccc1.
What is the InChIKey of N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide?
The InChIKey is NMGGTSSRTDMSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c33-26(32-15-14-31-13-5-10-24(31)25(32)18-6-2-1-3-7-18)19-8-4-9-20(16-19)29-36(34,35)21-11-12-22-23(17-21)28-30-27-22/h1-13,16-17,25,29H,14-15H2,(H,27,28,30).
What are the key properties of N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide?
N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide has a molecular weight of 498.57 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-2H-benzotriazole-5-sulfonamide is sourced from PubChem (CID 166183856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).