(4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane

C23H33N3O3S — CID 164642245

IUPAC(4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCc1ccc(C[C@H]2CCOC3(CCN(S(=O)(=O)c4c(C)nn(C)c4C)CC3)C2)cc1
InChIInChI=1S/C23H33N3O3S/c1-17-5-7-20(8-6-17)15-21-9-14-29-23(16-21)10-12-26(13-11-23)30(27,28)22-18(2)24-25(4)19(22)3/h5-8,21H,9-16H2,1-4H3/t21-/m1/s1
InChIKeyFKBDTPYEVPAWMH-OAQYLSRUSA-N
MW431.60 g/mol
LogP3.54
Rot. Bonds4

About (4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane

(4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 164642245) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is (4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
PubChem CID164642245
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name(4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCc1ccc(C[C@H]2CCOC3(CCN(S(=O)(=O)c4c(C)nn(C)c4C)CC3)C2)cc1
InChIInChI=1S/C23H33N3O3S/c1-17-5-7-20(8-6-17)15-21-9-14-29-23(16-21)10-12-26(13-11-23)30(27,28)22-18(2)24-25(4)19(22)3/h5-8,21H,9-16H2,1-4H3/t21-/m1/s1
InChIKeyFKBDTPYEVPAWMH-OAQYLSRUSA-N
XLogP3.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane 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

US9156811, Ddd99820
CID 58561195
US9156811, Ddd100168
CID 117905417
4-(4-chlorobenzyl)-4-methoxy-1-(1,3,5-trimethyl-1H-pyrazol-4-ylsulfonyl)piperidine
CID 72550445
4-(3-Fluorobenzyl)-1-oxa-9-azaspiro[5.5]undec-9-YL (1,3,5-trimethyl-1H-pyrazol-4-YL) sulfone
CID 91924092
4-benzyl-1-{[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}piperidine
CID 19614806
{3-benzyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanol
CID 45202927
N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919095
N-Benzyl-N-methyl-N-{9-[(1,3,5-trimethyl-1H-pyrazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undec-4-YL}amine
CID 91919096
1-methyl-3,5-dimethyl-4-[(R)-2-phenyl-4-morpholinylsulfonyl]pyrazole
CID 97355045
4-[(4-Methoxyphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 124053258
4-[1-[(2-Fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 8668012
1-(Difluoromethyl)-3,5-dimethyl-N-{[4-(4-methylphenyl)oxan-4-YL]methyl}pyrazole-4-sulfonamide
CID 46972371

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of (4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane (CID 164642245) is (4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for (4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for (4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane is Cc1ccc(C[C@H]2CCOC3(CCN(S(=O)(=O)c4c(C)nn(C)c4C)CC3)C2)cc1.
What is the InChIKey of (4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is FKBDTPYEVPAWMH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-17-5-7-20(8-6-17)15-21-9-14-29-23(16-21)10-12-26(13-11-23)30(27,28)22-18(2)24-25(4)19(22)3/h5-8,21H,9-16H2,1-4H3/t21-/m1/s1.
What are the key properties of (4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
(4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 431.60 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 164642245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).