N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide

C25H28N4O5S — CID 110201017

IUPACN-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide
SMILESO=C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc23)CCOCCN1
InChIInChI=1S/C25H28N4O5S/c30-23-11-14-29(15-17-34-16-13-26-23)25(31)21(18-19-6-2-1-3-7-19)28-35(32,33)22-10-4-8-20-9-5-12-27-24(20)22/h1-10,12,21,28H,11,13-18H2,(H,26,30)/t21-/m1/s1
InChIKeyUMDBTHZMDNOUKP-OAQYLSRUSA-N
MW496.59 g/mol
LogP1.49
Rot. Bonds6

About N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide

N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide (PubChem CID 110201017) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide
PubChem CID110201017
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC NameN-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide
SMILESO=C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc23)CCOCCN1
InChIInChI=1S/C25H28N4O5S/c30-23-11-14-29(15-17-34-16-13-26-23)25(31)21(18-19-6-2-1-3-7-19)28-35(32,33)22-10-4-8-20-9-5-12-27-24(20)22/h1-10,12,21,28H,11,13-18H2,(H,26,30)/t21-/m1/s1
InChIKeyUMDBTHZMDNOUKP-OAQYLSRUSA-N
XLogP1.49
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide?
The IUPAC name of N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide (CID 110201017) is N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide?
The canonical SMILES for N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide is O=C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc23)CCOCCN1.
What is the InChIKey of N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide?
The InChIKey is UMDBTHZMDNOUKP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N4O5S/c30-23-11-14-29(15-17-34-16-13-26-23)25(31)21(18-19-6-2-1-3-7-19)28-35(32,33)22-10-4-8-20-9-5-12-27-24(20)22/h1-10,12,21,28H,11,13-18H2,(H,26,30)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide?
N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide has a molecular weight of 496.59 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-oxo-1-(7-oxo-1,4,8-oxadiazecan-4-yl)-3-phenylpropan-2-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 110201017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).