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

C33H25BrN4O3S — CID 67040714

IUPAC9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
SMILESNc1cc(C(=O)Nc2ccc(Br)cn2)ccc1Sc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H25BrN4O3S/c34-21-10-16-31(36-18-21)38-32(39)20-9-15-30(29(35)17-20)42-23-13-11-22(12-14-23)37-33(40)41-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-18,28H,19,35H2,(H,37,40)(H,36,38,39)
InChIKeyJMBBPBWUWXWVRO-UHFFFAOYSA-N
MW637.56 g/mol
LogP8.19
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate (PubChem CID 67040714) has the molecular formula C33H25BrN4O3S and a molecular weight of 637.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
PubChem CID67040714
Molecular FormulaC33H25BrN4O3S
Molecular Weight637.56 g/mol
Exact Mass636.08
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
SMILESNc1cc(C(=O)Nc2ccc(Br)cn2)ccc1Sc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H25BrN4O3S/c34-21-10-16-31(36-18-21)38-32(39)20-9-15-30(29(35)17-20)42-23-13-11-22(12-14-23)37-33(40)41-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-18,28H,19,35H2,(H,37,40)(H,36,38,39)
InChIKeyJMBBPBWUWXWVRO-UHFFFAOYSA-N
XLogP8.19
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.56
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate (CID 67040714) is 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate is Nc1cc(C(=O)Nc2ccc(Br)cn2)ccc1Sc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
The InChIKey is JMBBPBWUWXWVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrN4O3S/c34-21-10-16-31(36-18-21)38-32(39)20-9-15-30(29(35)17-20)42-23-13-11-22(12-14-23)37-33(40)41-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-18,28H,19,35H2,(H,37,40)(H,36,38,39).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate has a molecular weight of 637.56 g/mol, XLogP of 8.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).