(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

C26H32Cl2N2O4S — CID 133069977

IUPAC(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
SMILESCCCN1CCCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C26H32Cl2N2O4S/c1-2-15-29-16-7-8-17-30(35(32,33)25-18-19(27)13-14-21(25)28)22-10-4-6-12-24(22)34-23-11-5-3-9-20(23)26(29)31/h3,5,9,11,13-14,18,22,24H,2,4,6-8,10,12,15-17H2,1H3/t22-,24+/m1/s1
InChIKeyTZBSBUPRLIMJKV-VWNXMTODSA-N
MW539.53 g/mol
LogP6.02
Rot. Bonds4

About (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

(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 (PubChem CID 133069977) has the molecular formula C26H32Cl2N2O4S and a molecular weight of 539.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133069977
Molecular FormulaC26H32Cl2N2O4S
Molecular Weight539.53 g/mol
Exact Mass538.15
IUPAC Name(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
SMILESCCCN1CCCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C26H32Cl2N2O4S/c1-2-15-29-16-7-8-17-30(35(32,33)25-18-19(27)13-14-21(25)28)22-10-4-6-12-24(22)34-23-11-5-3-9-20(23)26(29)31/h3,5,9,11,13-14,18,22,24H,2,4,6-8,10,12,15-17H2,1H3/t22-,24+/m1/s1
InChIKeyTZBSBUPRLIMJKV-VWNXMTODSA-N
XLogP6.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN1CCCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is TZBSBUPRLIMJKV-VWNXMTODSA-N. The full InChI is InChI=1S/C26H32Cl2N2O4S/c1-2-15-29-16-7-8-17-30(35(32,33)25-18-19(27)13-14-21(25)28)22-10-4-6-12-24(22)34-23-11-5-3-9-20(23)26(29)31/h3,5,9,11,13-14,18,22,24H,2,4,6-8,10,12,15-17H2,1H3/t22-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.53 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133069977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).