[(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane

C36H39FN4O5S2 — CID 159746048

IUPAC[(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane
SMILESC[C@@H](COC(=O)N1CCC(n2c(=O)n(S(=O)(=O)c3ccc(F)cc3)c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1.S
InChIInChI=1S/C36H37FN4O5S.H2S/c1-27(39(24-28-10-4-2-5-11-28)25-29-12-6-3-7-13-29)26-46-36(43)38-22-20-31(21-23-38)40-33-14-8-9-15-34(33)41(35(40)42)47(44,45)32-18-16-30(37)17-19-32;/h2-19,27,31H,20-26H2,1H3;1H2/t27-;/m0./s1
InChIKeyNDBCXJQRWGANAB-YCBFMBTMSA-N
MW690.86 g/mol
LogP6.16
Rot. Bonds10

About [(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane

[(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane (PubChem CID 159746048) has the molecular formula C36H39FN4O5S2 and a molecular weight of 690.86 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane
PubChem CID159746048
Molecular FormulaC36H39FN4O5S2
Molecular Weight690.86 g/mol
Exact Mass690.23
IUPAC Name[(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane
SMILESC[C@@H](COC(=O)N1CCC(n2c(=O)n(S(=O)(=O)c3ccc(F)cc3)c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1.S
InChIInChI=1S/C36H37FN4O5S.H2S/c1-27(39(24-28-10-4-2-5-11-28)25-29-12-6-3-7-13-29)26-46-36(43)38-22-20-31(21-23-38)40-33-14-8-9-15-34(33)41(35(40)42)47(44,45)32-18-16-30(37)17-19-32;/h2-19,27,31H,20-26H2,1H3;1H2/t27-;/m0./s1
InChIKeyNDBCXJQRWGANAB-YCBFMBTMSA-N
XLogP6.16
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.86
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane?
The IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane (CID 159746048) is [(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane.
What is the SMILES notation for [(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane?
The canonical SMILES for [(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane is C[C@@H](COC(=O)N1CCC(n2c(=O)n(S(=O)(=O)c3ccc(F)cc3)c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccccc1.S.
What is the InChIKey of [(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane?
The InChIKey is NDBCXJQRWGANAB-YCBFMBTMSA-N. The full InChI is InChI=1S/C36H37FN4O5S.H2S/c1-27(39(24-28-10-4-2-5-11-28)25-29-12-6-3-7-13-29)26-46-36(43)38-22-20-31(21-23-38)40-33-14-8-9-15-34(33)41(35(40)42)47(44,45)32-18-16-30(37)17-19-32;/h2-19,27,31H,20-26H2,1H3;1H2/t27-;/m0./s1.
What are the key properties of [(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane?
[(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane has a molecular weight of 690.86 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane is sourced from PubChem (CID 159746048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).