N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide

C32H44N2O6S — CID 501449

IUPACN-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CCCCC3)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C32H44N2O6S/c1-39-29-14-16-30(17-15-29)41(37,38)33(21-26-12-6-7-13-26)22-28(35)23-34-27(20-25-10-4-2-5-11-25)24-40-32(31(34)36)18-8-3-9-19-32/h2,4-5,10-11,14-17,26-28,35H,3,6-9,12-13,18-24H2,1H3/t27-,28+/m0/s1
InChIKeyAYPUGIQXANZCKJ-WUFINQPMSA-N
MW584.78 g/mol
LogP4.41
Rot. Bonds11

About N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide

N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide (PubChem CID 501449) has the molecular formula C32H44N2O6S and a molecular weight of 584.78 g/mol. Its IUPAC name is N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
PubChem CID501449
Molecular FormulaC32H44N2O6S
Molecular Weight584.78 g/mol
Exact Mass584.29
IUPAC NameN-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CCCCC3)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C32H44N2O6S/c1-39-29-14-16-30(17-15-29)41(37,38)33(21-26-12-6-7-13-26)22-28(35)23-34-27(20-25-10-4-2-5-11-25)24-40-32(31(34)36)18-8-3-9-19-32/h2,4-5,10-11,14-17,26-28,35H,3,6-9,12-13,18-24H2,1H3/t27-,28+/m0/s1
InChIKeyAYPUGIQXANZCKJ-WUFINQPMSA-N
XLogP4.41
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide (CID 501449) is N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CCCCC3)OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide?
The InChIKey is AYPUGIQXANZCKJ-WUFINQPMSA-N. The full InChI is InChI=1S/C32H44N2O6S/c1-39-29-14-16-30(17-15-29)41(37,38)33(21-26-12-6-7-13-26)22-28(35)23-34-27(20-25-10-4-2-5-11-25)24-40-32(31(34)36)18-8-3-9-19-32/h2,4-5,10-11,14-17,26-28,35H,3,6-9,12-13,18-24H2,1H3/t27-,28+/m0/s1.
What are the key properties of N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide?
N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide has a molecular weight of 584.78 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 501449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).