4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid

C30H31Cl2N3O2S — CID 126641338

IUPAC4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid
SMILESO=S(O)N1CCC(Cn2c(C3CCC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1
InChIInChI=1S/C30H31Cl2N3O2S/c31-25-9-4-21(5-10-25)29(22-6-11-26(32)12-7-22)24-8-13-27-28(18-24)35(30(33-27)23-2-1-3-23)19-20-14-16-34(17-15-20)38(36)37/h4-13,18,20,23,29H,1-3,14-17,19H2,(H,36,37)
InChIKeyCRWOJYRZTVXKSB-UHFFFAOYSA-N
MW568.57 g/mol
LogP7.64
Rot. Bonds7

About 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid

4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid (PubChem CID 126641338) has the molecular formula C30H31Cl2N3O2S and a molecular weight of 568.57 g/mol. Its IUPAC name is 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid.

Molecular Properties

Compound Name4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid
PubChem CID126641338
Molecular FormulaC30H31Cl2N3O2S
Molecular Weight568.57 g/mol
Exact Mass567.15
IUPAC Name4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid
SMILESO=S(O)N1CCC(Cn2c(C3CCC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1
InChIInChI=1S/C30H31Cl2N3O2S/c31-25-9-4-21(5-10-25)29(22-6-11-26(32)12-7-22)24-8-13-27-28(18-24)35(30(33-27)23-2-1-3-23)19-20-14-16-34(17-15-20)38(36)37/h4-13,18,20,23,29H,1-3,14-17,19H2,(H,36,37)
InChIKeyCRWOJYRZTVXKSB-UHFFFAOYSA-N
XLogP7.64
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid?
The IUPAC name of 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid (CID 126641338) is 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid.
What is the SMILES notation for 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid?
The canonical SMILES for 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid is O=S(O)N1CCC(Cn2c(C3CCC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1.
What is the InChIKey of 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid?
The InChIKey is CRWOJYRZTVXKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O2S/c31-25-9-4-21(5-10-25)29(22-6-11-26(32)12-7-22)24-8-13-27-28(18-24)35(30(33-27)23-2-1-3-23)19-20-14-16-34(17-15-20)38(36)37/h4-13,18,20,23,29H,1-3,14-17,19H2,(H,36,37).
What are the key properties of 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid?
4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid has a molecular weight of 568.57 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid is sourced from PubChem (CID 126641338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).