(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride

C24H26ClN3O3S — CID 122485468

IUPAC(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride
SMILESCC[C@@]12C=C(c3nc(C)c(C)o3)n3c4c(c5ccc(S(=O)(=O)Cl)cc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C24H26ClN3O3S/c1-4-24-9-5-10-27-11-8-18-17-7-6-16(32(25,29)30)12-19(17)28(21(18)22(24)27)20(13-24)23-26-14(2)15(3)31-23/h6-7,12-13,22H,4-5,8-11H2,1-3H3/t22-,24+/m1/s1
InChIKeyWXDXNFVCZUTBPH-VWNXMTODSA-N
MW472.01 g/mol
LogP5.17
Rot. Bonds3

About (15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride

(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride (PubChem CID 122485468) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is (15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride.

Molecular Properties

Compound Name(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride
PubChem CID122485468
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride
SMILESCC[C@@]12C=C(c3nc(C)c(C)o3)n3c4c(c5ccc(S(=O)(=O)Cl)cc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C24H26ClN3O3S/c1-4-24-9-5-10-27-11-8-18-17-7-6-16(32(25,29)30)12-19(17)28(21(18)22(24)27)20(13-24)23-26-14(2)15(3)31-23/h6-7,12-13,22H,4-5,8-11H2,1-3H3/t22-,24+/m1/s1
InChIKeyWXDXNFVCZUTBPH-VWNXMTODSA-N
XLogP5.17
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride?
The IUPAC name of (15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride (CID 122485468) is (15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride.
What is the SMILES notation for (15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride?
The canonical SMILES for (15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride is CC[C@@]12C=C(c3nc(C)c(C)o3)n3c4c(c5ccc(S(=O)(=O)Cl)cc53)CCN(CCC1)[C@H]42.
What is the InChIKey of (15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride?
The InChIKey is WXDXNFVCZUTBPH-VWNXMTODSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-4-24-9-5-10-27-11-8-18-17-7-6-16(32(25,29)30)12-19(17)28(21(18)22(24)27)20(13-24)23-26-14(2)15(3)31-23/h6-7,12-13,22H,4-5,8-11H2,1-3H3/t22-,24+/m1/s1.
What are the key properties of (15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride?
(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride has a molecular weight of 472.01 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonyl chloride is sourced from PubChem (CID 122485468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).