N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide

C25H19ClN6O2S — CID 69018287

IUPACN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C25H19ClN6O2S/c26-21-15-28-25-30-19-6-3-4-16(12-19)8-9-17-13-20(29-24(21)31-25)10-11-22(17)32-35(33,34)23-7-2-1-5-18(23)14-27/h1-7,10-13,15,32H,8-9H2,(H2,28,29,30,31)
InChIKeyZGIYHWKHCRPSIT-UHFFFAOYSA-N
MW502.99 g/mol
LogP5.39
Rot. Bonds3

About N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide

N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide (PubChem CID 69018287) has the molecular formula C25H19ClN6O2S and a molecular weight of 502.99 g/mol. Its IUPAC name is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide
PubChem CID69018287
Molecular FormulaC25H19ClN6O2S
Molecular Weight502.99 g/mol
Exact Mass502.10
IUPAC NameN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C25H19ClN6O2S/c26-21-15-28-25-30-19-6-3-4-16(12-19)8-9-17-13-20(29-24(21)31-25)10-11-22(17)32-35(33,34)23-7-2-1-5-18(23)14-27/h1-7,10-13,15,32H,8-9H2,(H2,28,29,30,31)
InChIKeyZGIYHWKHCRPSIT-UHFFFAOYSA-N
XLogP5.39
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.99
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide with MolForge

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Related Compounds

N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-methyl-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetaldehyde
CID 159430743
(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine
CID 143884716
(2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 160974115
6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene;2,2,2-trifluoroacetic acid
CID 56946618
N-(2-chloro-4-fluorophenyl)-2-cyanobenzenesulfonamide
CID 26969917
4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one
CID 66897227
2-cyano-N-(2-phenylphenyl)benzenesulfonamide
CID 26979564
2-cyano-N-(2-phenoxyphenyl)benzenesulfonamide
CID 26980043
2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 2579215
N-(2-amino-4-fluorophenyl)-2-cyanobenzenesulfonamide
CID 28522075
N-(5-chloro-2-hydroxy-3-methylphenyl)-2-cyanobenzenesulfonamide
CID 115663122
N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide
CID 143884854

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide?
The IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide (CID 69018287) is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide.
What is the SMILES notation for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide?
The canonical SMILES for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide is N#Cc1ccccc1S(=O)(=O)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.
What is the InChIKey of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide?
The InChIKey is ZGIYHWKHCRPSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O2S/c26-21-15-28-25-30-19-6-3-4-16(12-19)8-9-17-13-20(29-24(21)31-25)10-11-22(17)32-35(33,34)23-7-2-1-5-18(23)14-27/h1-7,10-13,15,32H,8-9H2,(H2,28,29,30,31).
What are the key properties of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide?
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide has a molecular weight of 502.99 g/mol, XLogP of 5.39, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide is sourced from PubChem (CID 69018287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).