(1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene

C21H29ClN2O4S — CID 18652829

IUPAC(1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene
SMILESO=S(=O)(CCCCl)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCCO5
InChIInChI=1S/C21H29ClN2O4S/c22-5-2-10-29(25,26)24-6-1-3-16-14-23-7-4-15-11-20-21(28-9-8-27-20)12-17(15)19(23)13-18(16)24/h11-12,16,18-19H,1-10,13-14H2/t16-,18+,19+/m1/s1
InChIKeyBJIDLTRSWAGGTD-NEWSRXKRSA-N
MW440.99 g/mol
LogP2.80
Rot. Bonds4

About (1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene

(1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene (PubChem CID 18652829) has the molecular formula C21H29ClN2O4S and a molecular weight of 440.99 g/mol. Its IUPAC name is (1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene.

Molecular Properties

Compound Name(1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene
PubChem CID18652829
Molecular FormulaC21H29ClN2O4S
Molecular Weight440.99 g/mol
Exact Mass440.15
IUPAC Name(1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene
SMILESO=S(=O)(CCCCl)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCCO5
InChIInChI=1S/C21H29ClN2O4S/c22-5-2-10-29(25,26)24-6-1-3-16-14-23-7-4-15-11-20-21(28-9-8-27-20)12-17(15)19(23)13-18(16)24/h11-12,16,18-19H,1-10,13-14H2/t16-,18+,19+/m1/s1
InChIKeyBJIDLTRSWAGGTD-NEWSRXKRSA-N
XLogP2.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.99
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene?
The IUPAC name of (1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene (CID 18652829) is (1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene.
What is the SMILES notation for (1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene?
The canonical SMILES for (1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene is O=S(=O)(CCCCl)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCCO5.
What is the InChIKey of (1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene?
The InChIKey is BJIDLTRSWAGGTD-NEWSRXKRSA-N. The full InChI is InChI=1S/C21H29ClN2O4S/c22-5-2-10-29(25,26)24-6-1-3-16-14-23-7-4-15-11-20-21(28-9-8-27-20)12-17(15)19(23)13-18(16)24/h11-12,16,18-19H,1-10,13-14H2/t16-,18+,19+/m1/s1.
What are the key properties of (1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene?
(1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene has a molecular weight of 440.99 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R,21S)-20-(3-chloropropylsulfonyl)-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene is sourced from PubChem (CID 18652829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).