2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide

C32H39N3O4S — CID 110162261

IUPAC2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4cc(C)ccc4C)CC3)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C32H39N3O4S/c1-24-10-13-29(14-11-24)40(37,38)35-23-32(39-22-28(35)20-27-7-5-4-6-8-27)15-17-34(18-16-32)21-31(36)33-30-19-25(2)9-12-26(30)3/h4-14,19,28H,15-18,20-23H2,1-3H3,(H,33,36)/t28-/m1/s1
InChIKeyYPGMOJZZGGUUMZ-MUUNZHRXSA-N
MW561.75 g/mol
LogP4.72
Rot. Bonds7

About 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide

2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 110162261) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide
PubChem CID110162261
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC Name2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4cc(C)ccc4C)CC3)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C32H39N3O4S/c1-24-10-13-29(14-11-24)40(37,38)35-23-32(39-22-28(35)20-27-7-5-4-6-8-27)15-17-34(18-16-32)21-31(36)33-30-19-25(2)9-12-26(30)3/h4-14,19,28H,15-18,20-23H2,1-3H3,(H,33,36)/t28-/m1/s1
InChIKeyYPGMOJZZGGUUMZ-MUUNZHRXSA-N
XLogP4.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 110162591
2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(1,2-dimethylbenzimidazol-5-yl)acetamide
CID 110162459
2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 110162348
2-[(3S,6S)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 124951889
N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 124941949
2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 124970835
N-(4-acetamidophenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 125007599
N-(2,5-dimethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747504
N-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901854
N-(2-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 7026017
2-[(3S,6S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 125011573
N-(2,5-dimethylphenyl)-2-(4-propylpiperazin-1-yl)acetamide
CID 22196969

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide (CID 110162261) is 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4cc(C)ccc4C)CC3)OC[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is YPGMOJZZGGUUMZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-24-10-13-29(14-11-24)40(37,38)35-23-32(39-22-28(35)20-27-7-5-4-6-8-27)15-17-34(18-16-32)21-31(36)33-30-19-25(2)9-12-26(30)3/h4-14,19,28H,15-18,20-23H2,1-3H3,(H,33,36)/t28-/m1/s1.
What are the key properties of 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide?
2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 561.75 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 110162261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).