N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C21H21N5O3S — CID 24663051

IUPACN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESO=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1
InChIInChI=1S/C21H21N5O3S/c27-20-7-3-12-25(20)17-8-10-18(11-9-17)30(28,29)24-16-5-1-4-15(14-16)21-23-22-19-6-2-13-26(19)21/h1,4-5,8-11,14,24H,2-3,6-7,12-13H2
InChIKeyURMDQEUMDXSDHF-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.82
Rot. Bonds5

About N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 24663051) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID24663051
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESO=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1
InChIInChI=1S/C21H21N5O3S/c27-20-7-3-12-25(20)17-8-10-18(11-9-17)30(28,29)24-16-5-1-4-15(14-16)21-23-22-19-6-2-13-26(19)21/h1,4-5,8-11,14,24H,2-3,6-7,12-13H2
InChIKeyURMDQEUMDXSDHF-UHFFFAOYSA-N
XLogP2.82
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide
CID 24663006
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 31807278
3-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzene-1,3-disulfonamide
CID 30286573
3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 4827085
4-(2-oxopyrrolidin-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 8823939
4-(2-oxopyrrolidin-1-yl)-N-[3-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 8823653
2,6-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 2648339
5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide
CID 24663048
N-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 614231
4-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 99957298
3-chloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 24663047
3-[[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 24654087

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 24663051) is N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1.
What is the InChIKey of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is URMDQEUMDXSDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c27-20-7-3-12-25(20)17-8-10-18(11-9-17)30(28,29)24-16-5-1-4-15(14-16)21-23-22-19-6-2-13-26(19)21/h1,4-5,8-11,14,24H,2-3,6-7,12-13H2.
What are the key properties of N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 24663051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).