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

C33H25BrN4O3S — CID 67040515

IUPAC9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
SMILESNc1cc(C(=O)Nc2cncc(Br)c2)ccc1Sc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H25BrN4O3S/c34-21-16-23(18-36-17-21)37-32(39)20-9-14-31(30(35)15-20)42-24-12-10-22(11-13-24)38-33(40)41-19-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-18,29H,19,35H2,(H,37,39)(H,38,40)
InChIKeyFIQQGEPYGRIKOV-UHFFFAOYSA-N
MW637.56 g/mol
LogP8.19
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate (PubChem CID 67040515) 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-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
PubChem CID67040515
Molecular FormulaC33H25BrN4O3S
Molecular Weight637.56 g/mol
Exact Mass636.08
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate
SMILESNc1cc(C(=O)Nc2cncc(Br)c2)ccc1Sc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C33H25BrN4O3S/c34-21-16-23(18-36-17-21)37-32(39)20-9-14-31(30(35)15-20)42-24-12-10-22(11-13-24)38-33(40)41-19-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-18,29H,19,35H2,(H,37,39)(H,38,40)
InChIKeyFIQQGEPYGRIKOV-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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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-[2-Amino-4-(6-methoxy-pyridin-3-ylcarbamoyl)-phenylsulfanyl]-phenyl}-carbamic acid 9H-fluoren-9-ylmethyl ester
CID 67040267
(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-2-ylcarbamoyl)-phenylsulfanyl]-phenyl}-carbamic acid 9H-fluoren-9-ylmethyl ester
CID 67040714
{4-[4-(5-Bromo-pyridin-3-ylcarbamoyl)-2-nitro-phenylsulfanyl]-phenyl}-carbamic acid 9H-fluoren-9-ylmethyl ester
CID 67040741
(4-{4-[(5-Bromo-pyridine-2-carbonyl)-amino]-2-nitro-phenylsulfanyl}-phenyl)-carbamic acid 9H-fluoren-9-ylmethyl ester
CID 67040826

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate (CID 67040515) is 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate is Nc1cc(C(=O)Nc2cncc(Br)c2)ccc1Sc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
The InChIKey is FIQQGEPYGRIKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrN4O3S/c34-21-16-23(18-36-17-21)37-32(39)20-9-14-31(30(35)15-20)42-24-12-10-22(11-13-24)38-33(40)41-19-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-18,29H,19,35H2,(H,37,39)(H,38,40).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[2-amino-4-[(5-bromo-3-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-3-pyridinyl)carbamoyl]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).