N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide

C21H21N3O3S2 — CID 87630559

IUPACN-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1cccc(C2CCCN2C(=O)c2csc(NS(=O)(=O)c3ccccc3)n2)c1
InChIInChI=1S/C21H21N3O3S2/c1-15-7-5-8-16(13-15)19-11-6-12-24(19)20(25)18-14-28-21(22-18)23-29(26,27)17-9-3-2-4-10-17/h2-5,7-10,13-14,19H,6,11-12H2,1H3,(H,22,23)
InChIKeyJLIAWNQCUIPAMI-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.23
Rot. Bonds5

About N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide

N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 87630559) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID87630559
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC NameN-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1cccc(C2CCCN2C(=O)c2csc(NS(=O)(=O)c3ccccc3)n2)c1
InChIInChI=1S/C21H21N3O3S2/c1-15-7-5-8-16(13-15)19-11-6-12-24(19)20(25)18-14-28-21(22-18)23-29(26,27)17-9-3-2-4-10-17/h2-5,7-10,13-14,19H,6,11-12H2,1H3,(H,22,23)
InChIKeyJLIAWNQCUIPAMI-UHFFFAOYSA-N
XLogP4.23
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
CID 119889847
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2S)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856197
N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 25405296
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
2-fluoro-N-methyl-5-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 166231310
(2,6-dipyridin-2-yl-4-pyridinyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 171673570
(2,6-dimethoxyphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 50747261
6-[2-(3-methylphenyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053185
N-[2-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 97072188
(2-methoxyphenyl)-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 95053415
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-phenylpyrrolidin-1-yl)methanone
CID 24658232
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 87630559) is N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide is Cc1cccc(C2CCCN2C(=O)c2csc(NS(=O)(=O)c3ccccc3)n2)c1.
What is the InChIKey of N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is JLIAWNQCUIPAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-15-7-5-8-16(13-15)19-11-6-12-24(19)20(25)18-14-28-21(22-18)23-29(26,27)17-9-3-2-4-10-17/h2-5,7-10,13-14,19H,6,11-12H2,1H3,(H,22,23).
What are the key properties of N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide?
N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 427.55 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-methylphenyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 87630559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).