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

C24H21ClN4O5S2 — CID 11671927

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-chlorobenzenesulfonamide
SMILESO=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C24H21ClN4O5S2/c25-17-9-11-18(12-10-17)35(31,32)28-21(24-26-19-3-1-2-4-20(19)27-24)13-15-5-7-16(8-6-15)22-14-23(30)29-36(22,33)34/h1-12,21-22,28H,13-14H2,(H,26,27)(H,29,30)/t21-,22?/m0/s1
InChIKeyUKSZLKJLWYGBCP-HMTLIYDFSA-N
MW545.04 g/mol
LogP3.37
Rot. Bonds7

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-chlorobenzenesulfonamide (PubChem CID 11671927) has the molecular formula C24H21ClN4O5S2 and a molecular weight of 545.04 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]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-chlorobenzenesulfonamide
PubChem CID11671927
Molecular FormulaC24H21ClN4O5S2
Molecular Weight545.04 g/mol
Exact Mass544.06
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-chlorobenzenesulfonamide
SMILESO=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C24H21ClN4O5S2/c25-17-9-11-18(12-10-17)35(31,32)28-21(24-26-19-3-1-2-4-20(19)27-24)13-15-5-7-16(8-6-15)22-14-23(30)29-36(22,33)34/h1-12,21-22,28H,13-14H2,(H,26,27)(H,29,30)/t21-,22?/m0/s1
InChIKeyUKSZLKJLWYGBCP-HMTLIYDFSA-N
XLogP3.37
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 53.37
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]-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]-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
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]methanesulfonamide
CID 58746849
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87906602
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]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 11686117
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
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
5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 58746553
5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 87906643

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]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-chlorobenzenesulfonamide (CID 11671927) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-chlorobenzenesulfonamide.
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]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-chlorobenzenesulfonamide is O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1.
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]-4-chlorobenzenesulfonamide?
The InChIKey is UKSZLKJLWYGBCP-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H21ClN4O5S2/c25-17-9-11-18(12-10-17)35(31,32)28-21(24-26-19-3-1-2-4-20(19)27-24)13-15-5-7-16(8-6-15)22-14-23(30)29-36(22,33)34/h1-12,21-22,28H,13-14H2,(H,26,27)(H,29,30)/t21-,22?/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]-4-chlorobenzenesulfonamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-chlorobenzenesulfonamide has a molecular weight of 545.04 g/mol, XLogP of 3.37, 7 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]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 11671927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).