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

C33H41N3O4S — CID 110162348

IUPAC2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-ethyl-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)CN1CCC2(CC1)CN(S(=O)(=O)c1ccc(C)cc1)[C@H](Cc1ccccc1)CO2)c1cccc(C)c1
InChIInChI=1S/C33H41N3O4S/c1-4-35(29-12-8-9-27(3)21-29)32(37)23-34-19-17-33(18-20-34)25-36(41(38,39)31-15-13-26(2)14-16-31)30(24-40-33)22-28-10-6-5-7-11-28/h5-16,21,30H,4,17-20,22-25H2,1-3H3/t30-/m1/s1
InChIKeyUGTIKAFXDNMXET-SSEXGKCCSA-N
MW575.78 g/mol
LogP4.82
Rot. Bonds8

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

2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-ethyl-N-(3-methylphenyl)acetamide (PubChem CID 110162348) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 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-ethyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-ethyl-N-(3-methylphenyl)acetamide
PubChem CID110162348
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC Name2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-ethyl-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)CN1CCC2(CC1)CN(S(=O)(=O)c1ccc(C)cc1)[C@H](Cc1ccccc1)CO2)c1cccc(C)c1
InChIInChI=1S/C33H41N3O4S/c1-4-35(29-12-8-9-27(3)21-29)32(37)23-34-19-17-33(18-20-34)25-36(41(38,39)31-15-13-26(2)14-16-31)30(24-40-33)22-28-10-6-5-7-11-28/h5-16,21,30H,4,17-20,22-25H2,1-3H3/t30-/m1/s1
InChIKeyUGTIKAFXDNMXET-SSEXGKCCSA-N
XLogP4.82
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.78
LogP ≤ 54.82
H-Bond Donors ≤ 50
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-(2,5-dimethylphenyl)acetamide
CID 110162261
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-[(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-ethyl-N-(3-methylphenyl)-2-[(5S,6R)-6-phenylmethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide
CID 125006324
2-[(5S,6S)-1-benzyl-6-hydroxy-1,8-diazaspiro[4.5]decan-8-yl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 129457422
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-N-phenylacetamide
CID 8787728
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685

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-ethyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-ethyl-N-(3-methylphenyl)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-ethyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-ethyl-N-(3-methylphenyl)acetamide is CCN(C(=O)CN1CCC2(CC1)CN(S(=O)(=O)c1ccc(C)cc1)[C@H](Cc1ccccc1)CO2)c1cccc(C)c1.
What is the InChIKey of 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-ethyl-N-(3-methylphenyl)acetamide?
The InChIKey is UGTIKAFXDNMXET-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-4-35(29-12-8-9-27(3)21-29)32(37)23-34-19-17-33(18-20-34)25-36(41(38,39)31-15-13-26(2)14-16-31)30(24-40-33)22-28-10-6-5-7-11-28/h5-16,21,30H,4,17-20,22-25H2,1-3H3/t30-/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-ethyl-N-(3-methylphenyl)acetamide?
2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-ethyl-N-(3-methylphenyl)acetamide has a molecular weight of 575.78 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 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-ethyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 110162348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).