4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile

C35H23N7O2S — CID 175631800

IUPAC4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile
SMILESCC1C=c2c(n3c4cnccc4c4nnc5c(c6c2cncc6n5-c2ccc(S(=O)(=O)c5ccc(C#N)cc5)cc2)c43)=CCC1
InChIInChI=1S/C35H23N7O2S/c1-20-3-2-4-28-26(15-20)27-17-38-19-30-31(27)32-34-33(25-13-14-37-18-29(25)42(28)34)39-40-35(32)41(30)22-7-11-24(12-8-22)45(43,44)23-9-5-21(16-36)6-10-23/h4-15,17-20H,2-3H2,1H3
InChIKeyHTZSRIANFUZHPM-UHFFFAOYSA-N
MW605.68 g/mol
LogP5.06
Rot. Bonds3

About 4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile

4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile (PubChem CID 175631800) has the molecular formula C35H23N7O2S and a molecular weight of 605.68 g/mol. Its IUPAC name is 4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile
PubChem CID175631800
Molecular FormulaC35H23N7O2S
Molecular Weight605.68 g/mol
Exact Mass605.16
IUPAC Name4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile
SMILESCC1C=c2c(n3c4cnccc4c4nnc5c(c6c2cncc6n5-c2ccc(S(=O)(=O)c5ccc(C#N)cc5)cc2)c43)=CCC1
InChIInChI=1S/C35H23N7O2S/c1-20-3-2-4-28-26(15-20)27-17-38-19-30-31(27)32-34-33(25-13-14-37-18-29(25)42(28)34)39-40-35(32)41(30)22-7-11-24(12-8-22)45(43,44)23-9-5-21(16-36)6-10-23/h4-15,17-20H,2-3H2,1H3
InChIKeyHTZSRIANFUZHPM-UHFFFAOYSA-N
XLogP5.06
TPSA118.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-((3,4-Dimethylphenyl)sulfonyl)-5-(4-(pyridin-2-yl)piperazin-1-yl)-[1,2,3]triazolo[1,5-a]quinazoline
CID 18590459
5-(4-(Pyridin-2-yl)piperazin-1-yl)-3-tosyl-[1,2,3]triazolo[1,5-a]quinazoline
CID 18590303
1-[1-(5-Ethylpyrazin-2-yl)piperidin-4-yl]-6-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-b]pyridine
CID 168273301
6-[[6-(1-Methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-phenylpiperazin-1-yl)quinoline
CID 89443446
US11168090, Example 28
CID 135241790
7-[5-[[2-(Azetidin-1-yl)quinolin-7-yl]sulfonylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156296268
US10023570, Example 664
CID 124199943
US11168090, Example 23
CID 135241737
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-6-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine
CID 176216122
4-[5-Ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]pyridin-3-yl]benzonitrile
CID 121290948
4-Methylsulfonyl-3-[7-[3-[3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinolin-4-yl]sulfonylpropyl]-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]isoquinoline
CID 129100120
2-[3-Ethylsulfonyl-5-([1,2,4]triazolo[1,5-a]pyridin-8-yl)pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 130438512

Frequently Asked Questions

What is the IUPAC name of 4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile (CID 175631800) is 4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile is CC1C=c2c(n3c4cnccc4c4nnc5c(c6c2cncc6n5-c2ccc(S(=O)(=O)c5ccc(C#N)cc5)cc2)c43)=CCC1.
What is the InChIKey of 4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile?
The InChIKey is HTZSRIANFUZHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N7O2S/c1-20-3-2-4-28-26(15-20)27-17-38-19-30-31(27)32-34-33(25-13-14-37-18-29(25)42(28)34)39-40-35(32)41(30)22-7-11-24(12-8-22)45(43,44)23-9-5-21(16-36)6-10-23/h4-15,17-20H,2-3H2,1H3.
What are the key properties of 4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile?
4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 605.68 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(10-methyl-5,15,18,23,24,27-hexazaheptacyclo[13.10.1.13,25.02,7.08,14.016,21.022,26]heptacosa-1(26),2,4,6,8,13,16(21),17,19,22,24-undecaen-27-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 175631800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).