N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride

C42H49ClN4O6S2 — CID 18537722

IUPACN-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NCCc2ccc(Oc3ccc4nc(COc5ccc(CC6SC(=O)NC6=O)cc5)n(C)c4c3)cc2)c(C(C)C)c1.Cl
InChIInChI=1S/C42H48N4O6S2.ClH/c1-25(2)30-21-34(26(3)4)40(35(22-30)27(5)6)54(49,50)43-19-18-28-8-14-32(15-9-28)52-33-16-17-36-37(23-33)46(7)39(44-36)24-51-31-12-10-29(11-13-31)20-38-41(47)45-42(48)53-38;/h8-17,21-23,25-27,38,43H,18-20,24H2,1-7H3,(H,45,47,48);1H
InChIKeyPROHGZYDFZDACC-UHFFFAOYSA-N
MW805.46 g/mol
LogP9.15
Rot. Bonds15

About N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride

N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride (PubChem CID 18537722) has the molecular formula C42H49ClN4O6S2 and a molecular weight of 805.46 g/mol. Its IUPAC name is N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride
PubChem CID18537722
Molecular FormulaC42H49ClN4O6S2
Molecular Weight805.46 g/mol
Exact Mass804.28
IUPAC NameN-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NCCc2ccc(Oc3ccc4nc(COc5ccc(CC6SC(=O)NC6=O)cc5)n(C)c4c3)cc2)c(C(C)C)c1.Cl
InChIInChI=1S/C42H48N4O6S2.ClH/c1-25(2)30-21-34(26(3)4)40(35(22-30)27(5)6)54(49,50)43-19-18-28-8-14-32(15-9-28)52-33-16-17-36-37(23-33)46(7)39(44-36)24-51-31-12-10-29(11-13-31)20-38-41(47)45-42(48)53-38;/h8-17,21-23,25-27,38,43H,18-20,24H2,1-7H3,(H,45,47,48);1H
InChIKeyPROHGZYDFZDACC-UHFFFAOYSA-N
XLogP9.15
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.46
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride (CID 18537722) is N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride is CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCc2ccc(Oc3ccc4nc(COc5ccc(CC6SC(=O)NC6=O)cc5)n(C)c4c3)cc2)c(C(C)C)c1.Cl.
What is the InChIKey of N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride?
The InChIKey is PROHGZYDFZDACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O6S2.ClH/c1-25(2)30-21-34(26(3)4)40(35(22-30)27(5)6)54(49,50)43-19-18-28-8-14-32(15-9-28)52-33-16-17-36-37(23-33)46(7)39(44-36)24-51-31-12-10-29(11-13-31)20-38-41(47)45-42(48)53-38;/h8-17,21-23,25-27,38,43H,18-20,24H2,1-7H3,(H,45,47,48);1H.
What are the key properties of N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride?
N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride has a molecular weight of 805.46 g/mol, XLogP of 9.15, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 18537722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).