9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate

C33H23ClN4O5S — CID 67040866

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
SMILESO=C(Nc1ccc(Sc2ccc(C(=O)Nc3ccc(Cl)cn3)cc2[N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H23ClN4O5S/c34-21-10-16-31(35-18-21)37-32(39)20-9-15-30(29(17-20)38(41)42)44-23-13-11-22(12-14-23)36-33(40)43-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-18,28H,19H2,(H,36,40)(H,35,37,39)
InChIKeyNPRSIXPAFMCADU-UHFFFAOYSA-N
MW623.09 g/mol
LogP8.41
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate (PubChem CID 67040866) has the molecular formula C33H23ClN4O5S and a molecular weight of 623.09 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
PubChem CID67040866
Molecular FormulaC33H23ClN4O5S
Molecular Weight623.09 g/mol
Exact Mass622.11
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
SMILESO=C(Nc1ccc(Sc2ccc(C(=O)Nc3ccc(Cl)cn3)cc2[N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H23ClN4O5S/c34-21-10-16-31(35-18-21)37-32(39)20-9-15-30(29(17-20)38(41)42)44-23-13-11-22(12-14-23)36-33(40)43-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-18,28H,19H2,(H,36,40)(H,35,37,39)
InChIKeyNPRSIXPAFMCADU-UHFFFAOYSA-N
XLogP8.41
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.09
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate (CID 67040866) is 9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate is O=C(Nc1ccc(Sc2ccc(C(=O)Nc3ccc(Cl)cn3)cc2[N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The InChIKey is NPRSIXPAFMCADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClN4O5S/c34-21-10-16-31(35-18-21)37-32(39)20-9-15-30(29(17-20)38(41)42)44-23-13-11-22(12-14-23)36-33(40)43-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-18,28H,19H2,(H,36,40)(H,35,37,39).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate has a molecular weight of 623.09 g/mol, XLogP of 8.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).