(1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene

C22H31ClN2O4S — CID 67881423

IUPAC(1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
SMILESCC(CCl)C(C)S(=O)(=O)N1CCC[C@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@H]21)OCO5
InChIInChI=1S/C22H31ClN2O4S/c1-14(11-23)15(2)30(26,27)25-6-3-4-17-12-24-7-5-16-8-21-22(29-13-28-21)9-18(16)20(24)10-19(17)25/h8-9,14-15,17,19-20H,3-7,10-13H2,1-2H3/t14?,15?,17-,19+,20-/m0/s1
InChIKeyDRENIHTXBCKVIJ-NERXFSSISA-N
MW455.02 g/mol
LogP3.39
Rot. Bonds4

About (1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene

(1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene (PubChem CID 67881423) has the molecular formula C22H31ClN2O4S and a molecular weight of 455.02 g/mol. Its IUPAC name is (1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene.

Molecular Properties

Compound Name(1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
PubChem CID67881423
Molecular FormulaC22H31ClN2O4S
Molecular Weight455.02 g/mol
Exact Mass454.17
IUPAC Name(1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
SMILESCC(CCl)C(C)S(=O)(=O)N1CCC[C@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@H]21)OCO5
InChIInChI=1S/C22H31ClN2O4S/c1-14(11-23)15(2)30(26,27)25-6-3-4-17-12-24-7-5-16-8-21-22(29-13-28-21)9-18(16)20(24)10-19(17)25/h8-9,14-15,17,19-20H,3-7,10-13H2,1-2H3/t14?,15?,17-,19+,20-/m0/s1
InChIKeyDRENIHTXBCKVIJ-NERXFSSISA-N
XLogP3.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.02
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
The IUPAC name of (1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene (CID 67881423) is (1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene.
What is the SMILES notation for (1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
The canonical SMILES for (1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene is CC(CCl)C(C)S(=O)(=O)N1CCC[C@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@H]21)OCO5.
What is the InChIKey of (1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
The InChIKey is DRENIHTXBCKVIJ-NERXFSSISA-N. The full InChI is InChI=1S/C22H31ClN2O4S/c1-14(11-23)15(2)30(26,27)25-6-3-4-17-12-24-7-5-16-8-21-22(29-13-28-21)9-18(16)20(24)10-19(17)25/h8-9,14-15,17,19-20H,3-7,10-13H2,1-2H3/t14?,15?,17-,19+,20-/m0/s1.
What are the key properties of (1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
(1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene has a molecular weight of 455.02 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15S,20R)-19-(4-chloro-3-methylbutan-2-yl)sulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene is sourced from PubChem (CID 67881423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).