(5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C22H33N3O3S — CID 97415773

IUPAC(5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(CC(C)C)C[C@@]32CCNC2=O)cc1
InChIInChI=1S/C22H33N3O3S/c1-17(2)14-24-15-21(22(16-24)8-11-23-20(22)26)9-12-25(13-10-21)29(27,28)19-6-4-18(3)5-7-19/h4-7,17H,8-16H2,1-3H3,(H,23,26)/t22-/m1/s1
InChIKeyYOZXHBXXYGLNQT-JOCHJYFZSA-N
MW419.59 g/mol
LogP2.24
Rot. Bonds4

About (5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97415773) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is (5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97415773
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name(5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CN(CC(C)C)C[C@@]32CCNC2=O)cc1
InChIInChI=1S/C22H33N3O3S/c1-17(2)14-24-15-21(22(16-24)8-11-23-20(22)26)9-12-25(13-10-21)29(27,28)19-6-4-18(3)5-7-19/h4-7,17H,8-16H2,1-3H3,(H,23,26)/t22-/m1/s1
InChIKeyYOZXHBXXYGLNQT-JOCHJYFZSA-N
XLogP2.24
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one 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

1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
9-(4-ethylphenyl)sulfonyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 134077110
9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155858007
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
3-methyl-13-(2-methylpropyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134077053
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
2-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718665
13-(cyclopropylmethyl)-9-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 118745551
1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-2'-one
CID 24963901
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
CID 86811230
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320

Frequently Asked Questions

What is the IUPAC name of (5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97415773) is (5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is Cc1ccc(S(=O)(=O)N2CCC3(CC2)CN(CC(C)C)C[C@@]32CCNC2=O)cc1.
What is the InChIKey of (5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is YOZXHBXXYGLNQT-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-17(2)14-24-15-21(22(16-24)8-11-23-20(22)26)9-12-25(13-10-21)29(27,28)19-6-4-18(3)5-7-19/h4-7,17H,8-16H2,1-3H3,(H,23,26)/t22-/m1/s1.
What are the key properties of (5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 419.59 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97415773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).