N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide

C22H19N3O2S3 — CID 103597323

IUPACN-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc(-c3ccnc(SCc4ccccc4)c3)n2)c1
InChIInChI=1S/C22H19N3O2S3/c1-30(26,27)25-19-9-5-8-17(12-19)20-15-29-22(24-20)18-10-11-23-21(13-18)28-14-16-6-3-2-4-7-16/h2-13,15,25H,14H2,1H3
InChIKeyHEZGAOBBLXEZDU-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.54
Rot. Bonds7

About N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide

N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide (PubChem CID 103597323) has the molecular formula C22H19N3O2S3 and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
PubChem CID103597323
Molecular FormulaC22H19N3O2S3
Molecular Weight453.61 g/mol
Exact Mass453.06
IUPAC NameN-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc(-c3ccnc(SCc4ccccc4)c3)n2)c1
InChIInChI=1S/C22H19N3O2S3/c1-30(26,27)25-19-9-5-8-17(12-19)20-15-29-22(24-20)18-10-11-23-21(13-18)28-14-16-6-3-2-4-7-16/h2-13,15,25H,14H2,1H3
InChIKeyHEZGAOBBLXEZDU-UHFFFAOYSA-N
XLogP5.54
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenoxy-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethanesulfonamide
CID 122286241
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]methanesulfonamide
CID 108782467
(E)-2-phenyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethenesulfonamide
CID 122286209
3,4-difluoro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286228
3-chloro-4-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286270
5-chloro-2-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286211
1,2-dimethyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]imidazole-4-sulfonamide
CID 122286251
N-[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 60528746
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 122286129
4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
CID 103597594
4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 46497692
2-methyl-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]propanamide
CID 108748693

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide (CID 103597323) is N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2csc(-c3ccnc(SCc4ccccc4)c3)n2)c1.
What is the InChIKey of N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide?
The InChIKey is HEZGAOBBLXEZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S3/c1-30(26,27)25-19-9-5-8-17(12-19)20-15-29-22(24-20)18-10-11-23-21(13-18)28-14-16-6-3-2-4-7-16/h2-13,15,25H,14H2,1H3.
What are the key properties of N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide?
N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide has a molecular weight of 453.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 103597323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).