N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide

C19H20N4O5S2 — CID 58746849

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20N4O5S2/c1-29(25,26)22-16(19-20-14-4-2-3-5-15(14)21-19)10-12-6-8-13(9-7-12)17-11-18(24)23-30(17,27)28/h2-9,16-17,22H,10-11H2,1H3,(H,20,21)(H,23,24)/t16-,17?/m0/s1
InChIKeyVFMJPRHKXMBENT-BHWOMJMDSA-N
MW448.53 g/mol
LogP1.29
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide (PubChem CID 58746849) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide
PubChem CID58746849
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20N4O5S2/c1-29(25,26)22-16(19-20-14-4-2-3-5-15(14)21-19)10-12-6-8-13(9-7-12)17-11-18(24)23-30(17,27)28/h2-9,16-17,22H,10-11H2,1H3,(H,20,21)(H,23,24)/t16-,17?/m0/s1
InChIKeyVFMJPRHKXMBENT-BHWOMJMDSA-N
XLogP1.29
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-1-phenylmethanesulfonamide
CID 58746581
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-chlorobenzenesulfonamide
CID 11671927
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide
CID 11520426
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 23646427
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11607214
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 11607043
5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 58746553
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 11686117
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]cyclobutanecarboxamide
CID 58746615
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 23646435
methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 11535071
5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 23646686

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide (CID 58746849) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide is CS(=O)(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide?
The InChIKey is VFMJPRHKXMBENT-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-29(25,26)22-16(19-20-14-4-2-3-5-15(14)21-19)10-12-6-8-13(9-7-12)17-11-18(24)23-30(17,27)28/h2-9,16-17,22H,10-11H2,1H3,(H,20,21)(H,23,24)/t16-,17?/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide has a molecular weight of 448.53 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 58746849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).