(3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

C26H33ClN2O4S — CID 133069995

IUPAC(3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCCCN1CCCCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C26H33ClN2O4S/c1-2-17-28-18-7-8-19-29(34(31,32)21-15-13-20(27)14-16-21)23-10-4-6-12-25(23)33-24-11-5-3-9-22(24)26(28)30/h3,5,9,11,13-16,23,25H,2,4,6-8,10,12,17-19H2,1H3/t23-,25+/m1/s1
InChIKeyYVNJGHJVGQXQOV-NOZRDPDXSA-N
MW505.08 g/mol
LogP5.37
Rot. Bonds4

About (3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

(3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (PubChem CID 133069995) has the molecular formula C26H33ClN2O4S and a molecular weight of 505.08 g/mol. Its IUPAC name is (3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one.

Molecular Properties

Compound Name(3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
PubChem CID133069995
Molecular FormulaC26H33ClN2O4S
Molecular Weight505.08 g/mol
Exact Mass504.18
IUPAC Name(3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCCCN1CCCCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C26H33ClN2O4S/c1-2-17-28-18-7-8-19-29(34(31,32)21-15-13-20(27)14-16-21)23-10-4-6-12-25(23)33-24-11-5-3-9-22(24)26(28)30/h3,5,9,11,13-16,23,25H,2,4,6-8,10,12,17-19H2,1H3/t23-,25+/m1/s1
InChIKeyYVNJGHJVGQXQOV-NOZRDPDXSA-N
XLogP5.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.08
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one with MolForge

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Related Compounds

(3S,8R)-9-(2,5-dichlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069977
(3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070078
(3S,8R)-9-(2,6-difluorophenyl)sulfonyl-14-ethyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070013
(3S,8R)-9-pentanoyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133066964
(3S,8R)-16-propyl-9-(pyrimidine-2-carbonyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078085
(3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070016
(3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069885
(3S,8R)-9-[3-(4-chlorophenyl)propanoyl]-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
CID 133077909
(3S,8R)-17-propyl-9-(2-propylpyrazole-3-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133079540
(3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133067665
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
(3S,8R)-16-propyl-9-(pyrimidine-4-carbonyl)-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133078279

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The IUPAC name of (3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (CID 133069995) is (3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one.
What is the SMILES notation for (3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The canonical SMILES for (3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is CCCN1CCCCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The InChIKey is YVNJGHJVGQXQOV-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H33ClN2O4S/c1-2-17-28-18-7-8-19-29(34(31,32)21-15-13-20(27)14-16-21)23-10-4-6-12-25(23)33-24-11-5-3-9-22(24)26(28)30/h3,5,9,11,13-16,23,25H,2,4,6-8,10,12,17-19H2,1H3/t23-,25+/m1/s1.
What are the key properties of (3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
(3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one has a molecular weight of 505.08 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is sourced from PubChem (CID 133069995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).