19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol

C28H39N5O4S — CID 134150952

IUPAC19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol
SMILESO=S(=O)(c1ccc(-c2cn3c4nc(ncc24)NCCCCCCCC(O)CCCC3)cc1)N1CCOCC1
InChIInChI=1S/C28H39N5O4S/c34-23-8-4-2-1-3-6-14-29-28-30-20-25-26(21-32(27(25)31-28)15-7-5-9-23)22-10-12-24(13-11-22)38(35,36)33-16-18-37-19-17-33/h10-13,20-21,23,34H,1-9,14-19H2,(H,29,30,31)
InChIKeySCCZGJNJWOJDLN-UHFFFAOYSA-N
MW541.72 g/mol
LogP4.42
Rot. Bonds3

About 19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol

19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol (PubChem CID 134150952) has the molecular formula C28H39N5O4S and a molecular weight of 541.72 g/mol. Its IUPAC name is 19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol.

Molecular Properties

Compound Name19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol
PubChem CID134150952
Molecular FormulaC28H39N5O4S
Molecular Weight541.72 g/mol
Exact Mass541.27
IUPAC Name19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol
SMILESO=S(=O)(c1ccc(-c2cn3c4nc(ncc24)NCCCCCCCC(O)CCCC3)cc1)N1CCOCC1
InChIInChI=1S/C28H39N5O4S/c34-23-8-4-2-1-3-6-14-29-28-30-20-25-26(21-32(27(25)31-28)15-7-5-9-23)22-10-12-24(13-11-22)38(35,36)33-16-18-37-19-17-33/h10-13,20-21,23,34H,1-9,14-19H2,(H,29,30,31)
InChIKeySCCZGJNJWOJDLN-UHFFFAOYSA-N
XLogP4.42
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol 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

Cyclohexanol, 4-(6-(butylamino)-3-(4-(4-morpholinylsulfonyl)phenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-, trans-
CID 68212798
4-[2-(Butylamino)-5-[3-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 89495775
N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 58603342
4-[2-(Butylamino)-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 72694213
4-[2-(2-Cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 89495748
4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118433464
4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443597
4-[2-(Butylamino)-5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 89495747
7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 89495755
N-(2-ethoxyethyl)-N-((2S)-2-hydroxy-3-(2-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-7-yl)propyl)-2,6-dimethylbenzenesulfonamide
CID 54584089
(S)-N-(2-ethoxyethyl)-N-(2-hydroxy-3-(9-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-2-yl)propyl)-2,6-dimethylbenzenesulfonamide
CID 54586977
N-methyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 70684806

Frequently Asked Questions

What is the IUPAC name of 19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol?
The IUPAC name of 19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol (CID 134150952) is 19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol.
What is the SMILES notation for 19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol?
The canonical SMILES for 19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol is O=S(=O)(c1ccc(-c2cn3c4nc(ncc24)NCCCCCCCC(O)CCCC3)cc1)N1CCOCC1.
What is the InChIKey of 19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol?
The InChIKey is SCCZGJNJWOJDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4S/c34-23-8-4-2-1-3-6-14-29-28-30-20-25-26(21-32(27(25)31-28)15-7-5-9-23)22-10-12-24(13-11-22)38(35,36)33-16-18-37-19-17-33/h10-13,20-21,23,34H,1-9,14-19H2,(H,29,30,31).
What are the key properties of 19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol?
19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol has a molecular weight of 541.72 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4-morpholin-4-ylsulfonylphenyl)-1,14,16,22-tetrazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-ol is sourced from PubChem (CID 134150952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).