9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate

C33H23BrN4O5S — CID 67040741

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
SMILESO=C(Nc1ccc(Sc2ccc(C(=O)Nc3cncc(Br)c3)cc2[N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H23BrN4O5S/c34-21-16-23(18-35-17-21)36-32(39)20-9-14-31(30(15-20)38(41)42)44-24-12-10-22(11-13-24)37-33(40)43-19-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-18,29H,19H2,(H,36,39)(H,37,40)
InChIKeyKYYYMNWUYQOFDS-UHFFFAOYSA-N
MW667.54 g/mol
LogP8.52
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate (PubChem CID 67040741) has the molecular formula C33H23BrN4O5S and a molecular weight of 667.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
PubChem CID67040741
Molecular FormulaC33H23BrN4O5S
Molecular Weight667.54 g/mol
Exact Mass666.06
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
SMILESO=C(Nc1ccc(Sc2ccc(C(=O)Nc3cncc(Br)c3)cc2[N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H23BrN4O5S/c34-21-16-23(18-35-17-21)36-32(39)20-9-14-31(30(15-20)38(41)42)44-24-12-10-22(11-13-24)37-33(40)43-19-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-18,29H,19H2,(H,36,39)(H,37,40)
InChIKeyKYYYMNWUYQOFDS-UHFFFAOYSA-N
XLogP8.52
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.54
LogP ≤ 58.52
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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Related Compounds

{4-[4-(5-Fluoro-pyridin-3-ylcarbamoyl)-2-nitro-phenylsulfanyl]-phenyl}-carbamic acid 9H-fluoren-9-ylmethyl ester
CID 67040786
{4-[2-Amino-4-(5-fluoro-pyridin-3-ylcarbamoyl)-phenylsulfanyl]-phenyl}-carbamic acid 9H-fluoren-9-ylmethyl ester
CID 67041003
{4-[4-(6-Methoxy-pyridin-3-ylcarbamoyl)-2-nitro-phenylsulfanyl]-phenyl}-carbamic acid 9H-fluoren-9-ylmethyl ester
CID 67040155
(4-{2-Amino-4-[(5-bromo-pyridine-2-carbonyl)-amino]-phenylsulfanyl}-phenyl)-carbamic acid 9H-fluoren-9-ylmethyl ester
CID 67040433
{4-[2-Amino-4-(5-bromo-pyridin-3-ylcarbamoyl)-phenylsulfanyl]-phenyl}-carbamic acid 9H-fluoren-9-ylmethyl ester
CID 67040515
{4-[2-Amino-4-(5-bromo-pyridin-2-ylcarbamoyl)-phenylsulfanyl]-phenyl}-carbamic acid 9H-fluoren-9-ylmethyl ester
CID 67040714
(4-{4-[(5-Bromo-pyridine-2-carbonyl)-amino]-2-nitro-phenylsulfanyl}-phenyl)-carbamic acid 9H-fluoren-9-ylmethyl ester
CID 67040826
[4-[4-[(5-Bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamic acid
CID 91031342

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate (CID 67040741) is 9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate is O=C(Nc1ccc(Sc2ccc(C(=O)Nc3cncc(Br)c3)cc2[N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The InChIKey is KYYYMNWUYQOFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrN4O5S/c34-21-16-23(18-35-17-21)36-32(39)20-9-14-31(30(15-20)38(41)42)44-24-12-10-22(11-13-24)37-33(40)43-19-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-18,29H,19H2,(H,36,39)(H,37,40).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-[(5-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate has a molecular weight of 667.54 g/mol, XLogP of 8.52, 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-bromo-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).