(1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride

C19H28ClN3O4S — CID 67871605

IUPAC(1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@H]3C[C@@H]21)OCO5.Cl
InChIInChI=1S/C19H27N3O4S.ClH/c1-20(2)27(23,24)22-6-3-4-14-11-21-7-5-13-8-18-19(26-12-25-18)9-15(13)17(21)10-16(14)22;/h8-9,14,16-17H,3-7,10-12H2,1-2H3;1H/t14-,16+,17-;/m1./s1
InChIKeyVXUIRILRPWHDJM-UANXYBPYSA-N
MW429.97 g/mol
LogP2.03
Rot. Bonds2

About (1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride

(1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride (PubChem CID 67871605) has the molecular formula C19H28ClN3O4S and a molecular weight of 429.97 g/mol. Its IUPAC name is (1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride
PubChem CID67871605
Molecular FormulaC19H28ClN3O4S
Molecular Weight429.97 g/mol
Exact Mass429.15
IUPAC Name(1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride
SMILESCN(C)S(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@H]3C[C@@H]21)OCO5.Cl
InChIInChI=1S/C19H27N3O4S.ClH/c1-20(2)27(23,24)22-6-3-4-14-11-21-7-5-13-8-18-19(26-12-25-18)9-15(13)17(21)10-16(14)22;/h8-9,14,16-17H,3-7,10-12H2,1-2H3;1H/t14-,16+,17-;/m1./s1
InChIKeyVXUIRILRPWHDJM-UANXYBPYSA-N
XLogP2.03
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride?
The IUPAC name of (1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride (CID 67871605) is (1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride.
What is the SMILES notation for (1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride?
The canonical SMILES for (1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride is CN(C)S(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@H]3C[C@@H]21)OCO5.Cl.
What is the InChIKey of (1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride?
The InChIKey is VXUIRILRPWHDJM-UANXYBPYSA-N. The full InChI is InChI=1S/C19H27N3O4S.ClH/c1-20(2)27(23,24)22-6-3-4-14-11-21-7-5-13-8-18-19(26-12-25-18)9-15(13)17(21)10-16(14)22;/h8-9,14,16-17H,3-7,10-12H2,1-2H3;1H/t14-,16+,17-;/m1./s1.
What are the key properties of (1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride?
(1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride has a molecular weight of 429.97 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride is sourced from PubChem (CID 67871605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).