N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide

C21H26N4O3S2 — CID 10456245

IUPACN-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide
SMILESCCN(CC)CCn1nc2c3c(c(CNS(C)(=O)=O)ccc31)Sc1ccc(O)cc1-2
InChIInChI=1S/C21H26N4O3S2/c1-4-24(5-2)10-11-25-17-8-6-14(13-22-30(3,27)28)21-19(17)20(23-25)16-12-15(26)7-9-18(16)29-21/h6-9,12,22,26H,4-5,10-11,13H2,1-3H3
InChIKeyYUCCODJQSSRSHK-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.26
Rot. Bonds8

About N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide

N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide (PubChem CID 10456245) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide
PubChem CID10456245
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC NameN-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide
SMILESCCN(CC)CCn1nc2c3c(c(CNS(C)(=O)=O)ccc31)Sc1ccc(O)cc1-2
InChIInChI=1S/C21H26N4O3S2/c1-4-24(5-2)10-11-25-17-8-6-14(13-22-30(3,27)28)21-19(17)20(23-25)16-12-15(26)7-9-18(16)29-21/h6-9,12,22,26H,4-5,10-11,13H2,1-3H3
InChIKeyYUCCODJQSSRSHK-UHFFFAOYSA-N
XLogP3.26
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide (CID 10456245) is N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide is CCN(CC)CCn1nc2c3c(c(CNS(C)(=O)=O)ccc31)Sc1ccc(O)cc1-2.
What is the InChIKey of N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide?
The InChIKey is YUCCODJQSSRSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-4-24(5-2)10-11-25-17-8-6-14(13-22-30(3,27)28)21-19(17)20(23-25)16-12-15(26)7-9-18(16)29-21/h6-9,12,22,26H,4-5,10-11,13H2,1-3H3.
What are the key properties of N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide?
N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide has a molecular weight of 446.60 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]methanesulfonamide is sourced from PubChem (CID 10456245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).