12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one

C23H23ClN2O5S — CID 118137754

IUPAC12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
SMILESCCS(=O)(=O)c1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIInChI=1S/C23H23ClN2O5S/c1-3-32(28,29)17-11-18-19-14-26(2)22(27)12-21(19)30-9-5-4-6-15-10-16(24)7-8-20(15)31-23(18)25-13-17/h7-8,10-14H,3-6,9H2,1-2H3
InChIKeyDWSPVJWMVBWDOF-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.40
Rot. Bonds2

About 12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one

12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one (PubChem CID 118137754) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is 12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one.

Molecular Properties

Compound Name12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
PubChem CID118137754
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Name12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
SMILESCCS(=O)(=O)c1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIInChI=1S/C23H23ClN2O5S/c1-3-32(28,29)17-11-18-19-14-26(2)22(27)12-21(19)30-9-5-4-6-15-10-16(24)7-8-20(15)31-23(18)25-13-17/h7-8,10-14H,3-6,9H2,1-2H3
InChIKeyDWSPVJWMVBWDOF-UHFFFAOYSA-N
XLogP4.40
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one with MolForge

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Related Compounds

(4-Chloro-2-{[5-(methylsulfonyl)pyridin-3-yl]ethynyl}phenoxy)acetic acid
CID 56595046
12-Chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118137765
N-(12-chloro-23-methyl-22-oxo-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-4-yl)ethanesulfonamide
CID 118137846
6-(4-chloro-2-methylphenoxy)-N,N-diethylpyridine-3-sulfonamide
CID 4788833
2-[5-Chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine
CID 88540309
Tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid
CID 88540566
10,12-Difluoro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118137784
5-[2-[2,4-Difluoro-6-(4-hydroxybutyl)phenoxy]-5-(methylsulfonylmethyl)-3-pyridinyl]-4-hydroxy-1-methylpyridin-2-one
CID 118137862
1-[5-Chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl carbamate
CID 132104536
3-(3-Chloro-6-ethoxy-2-fluorophenyl)-5-methylsulfonylpyridine
CID 173380014
3-(6-chloro-2H-chromen-3-yl)-N-pyridin-3-ylsulfonylprop-2-enamide
CID 71892311
2-[4-Chloro-2-[2-[5-(3-hydroxypropylsulfonyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
CID 58522048

Frequently Asked Questions

What is the IUPAC name of 12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The IUPAC name of 12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one (CID 118137754) is 12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one.
What is the SMILES notation for 12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The canonical SMILES for 12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one is CCS(=O)(=O)c1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2.
What is the InChIKey of 12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The InChIKey is DWSPVJWMVBWDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-3-32(28,29)17-11-18-19-14-26(2)22(27)12-21(19)30-9-5-4-6-15-10-16(24)7-8-20(15)31-23(18)25-13-17/h7-8,10-14H,3-6,9H2,1-2H3.
What are the key properties of 12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one has a molecular weight of 474.97 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one is sourced from PubChem (CID 118137754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).