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

C37H41N3O5S — CID 110162591

IUPAC2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenylmethoxyphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4ccc(OCc5ccccc5)cc4)CC3)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C37H41N3O5S/c1-29-12-18-35(19-13-29)46(42,43)40-28-37(45-27-33(40)24-30-8-4-2-5-9-30)20-22-39(23-21-37)25-36(41)38-32-14-16-34(17-15-32)44-26-31-10-6-3-7-11-31/h2-19,33H,20-28H2,1H3,(H,38,41)/t33-/m1/s1
InChIKeySHFZKUSWEZSCSX-MGBGTMOVSA-N
MW639.82 g/mol
LogP5.68
Rot. Bonds10

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

2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 110162591) has the molecular formula C37H41N3O5S and a molecular weight of 639.82 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-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenylmethoxyphenyl)acetamide
PubChem CID110162591
Molecular FormulaC37H41N3O5S
Molecular Weight639.82 g/mol
Exact Mass639.28
IUPAC Name2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenylmethoxyphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4ccc(OCc5ccccc5)cc4)CC3)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C37H41N3O5S/c1-29-12-18-35(19-13-29)46(42,43)40-28-37(45-27-33(40)24-30-8-4-2-5-9-30)20-22-39(23-21-37)25-36(41)38-32-14-16-34(17-15-32)44-26-31-10-6-3-7-11-31/h2-19,33H,20-28H2,1H3,(H,38,41)/t33-/m1/s1
InChIKeySHFZKUSWEZSCSX-MGBGTMOVSA-N
XLogP5.68
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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
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
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
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
N-[4-[[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]acetamide
CID 1026068
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
2-(4-aminopiperidin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119907132
2-(4-benzylpiperidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22198150
2-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 110167176
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 16597782

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-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenylmethoxyphenyl)acetamide (CID 110162591) is 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenylmethoxyphenyl)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-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenylmethoxyphenyl)acetamide is Cc1ccc(S(=O)(=O)N2CC3(CCN(CC(=O)Nc4ccc(OCc5ccccc5)cc4)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-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is SHFZKUSWEZSCSX-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H41N3O5S/c1-29-12-18-35(19-13-29)46(42,43)40-28-37(45-27-33(40)24-30-8-4-2-5-9-30)20-22-39(23-21-37)25-36(41)38-32-14-16-34(17-15-32)44-26-31-10-6-3-7-11-31/h2-19,33H,20-28H2,1H3,(H,38,41)/t33-/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-(4-phenylmethoxyphenyl)acetamide?
2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 639.82 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 110162591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).