9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate

C42H39N3O6S — CID 71601476

IUPAC9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C[C@H](C(=O)NCC3c4ccccc4Oc4ccccc43)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1
InChIInChI=1S/C42H39N3O6S/c1-27-18-20-30(21-19-27)52(48,49)44-29-22-28(41(46)43-23-37-35-14-6-8-16-39(35)51-40-17-9-7-15-36(37)40)24-45(25-29)42(47)50-26-38-33-12-4-2-10-31(33)32-11-3-5-13-34(32)38/h2-21,28-29,37-38,44H,22-26H2,1H3,(H,43,46)/t28-,29+/m0/s1
InChIKeyOOQTWJQWSHHYEQ-URLMMPGGSA-N
MW713.86 g/mol
LogP6.97
Rot. Bonds8

About 9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate

9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate (PubChem CID 71601476) has the molecular formula C42H39N3O6S and a molecular weight of 713.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate
PubChem CID71601476
Molecular FormulaC42H39N3O6S
Molecular Weight713.86 g/mol
Exact Mass713.26
IUPAC Name9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C[C@H](C(=O)NCC3c4ccccc4Oc4ccccc43)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1
InChIInChI=1S/C42H39N3O6S/c1-27-18-20-30(21-19-27)52(48,49)44-29-22-28(41(46)43-23-37-35-14-6-8-16-39(35)51-40-17-9-7-15-36(37)40)24-45(25-29)42(47)50-26-38-33-12-4-2-10-31(33)32-11-3-5-13-34(32)38/h2-21,28-29,37-38,44H,22-26H2,1H3,(H,43,46)/t28-,29+/m0/s1
InChIKeyOOQTWJQWSHHYEQ-URLMMPGGSA-N
XLogP6.97
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.86
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate (CID 71601476) is 9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H]2C[C@H](C(=O)NCC3c4ccccc4Oc4ccccc43)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is OOQTWJQWSHHYEQ-URLMMPGGSA-N. The full InChI is InChI=1S/C42H39N3O6S/c1-27-18-20-30(21-19-27)52(48,49)44-29-22-28(41(46)43-23-37-35-14-6-8-16-39(35)51-40-17-9-7-15-36(37)40)24-45(25-29)42(47)50-26-38-33-12-4-2-10-31(33)32-11-3-5-13-34(32)38/h2-21,28-29,37-38,44H,22-26H2,1H3,(H,43,46)/t28-,29+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate?
9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 713.86 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3R,5S)-3-[(4-methylphenyl)sulfonylamino]-5-(9H-xanthen-9-ylmethylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 71601476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).