2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

C35H31N5O4S2 — CID 146193303

IUPAC2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3nc4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4n3C3CCC(CC#N)CC3)cc2)cc1
InChIInChI=1S/C35H31N5O4S2/c1-45(41,42)29-17-13-26(14-18-29)25-9-11-27(12-10-25)34-38-32-23-37-35-31(20-22-39(35)46(43,44)30-5-3-2-4-6-30)33(32)40(34)28-15-7-24(8-16-28)19-21-36/h2-6,9-14,17-18,20,22-24,28H,7-8,15-16,19H2,1H3
InChIKeyZOKCKSBYRAGRFI-UHFFFAOYSA-N
MW649.80 g/mol
LogP7.01
Rot. Bonds7

About 2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (PubChem CID 146193303) has the molecular formula C35H31N5O4S2 and a molecular weight of 649.80 g/mol. Its IUPAC name is 2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
PubChem CID146193303
Molecular FormulaC35H31N5O4S2
Molecular Weight649.80 g/mol
Exact Mass649.18
IUPAC Name2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3nc4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4n3C3CCC(CC#N)CC3)cc2)cc1
InChIInChI=1S/C35H31N5O4S2/c1-45(41,42)29-17-13-26(14-18-29)25-9-11-27(12-10-25)34-38-32-23-37-35-31(20-22-39(35)46(43,44)30-5-3-2-4-6-30)33(32)40(34)28-15-7-24(8-16-28)19-21-36/h2-6,9-14,17-18,20,22-24,28H,7-8,15-16,19H2,1H3
InChIKeyZOKCKSBYRAGRFI-UHFFFAOYSA-N
XLogP7.01
TPSA127.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile with MolForge

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Related Compounds

2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142447
2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide
CID 134611559
4-[10-(benzenesulfonyl)-4-(2-methyl-1,3-thiazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
CID 163210662
N-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2-(1,3-thiazol-4-yl)acetamide
CID 146193404
CID 67343795
CID 67343795
[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl N-(1-adamantyl)carbamate
CID 175822926
1-[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-1-ol
CID 71682330
10-(benzenesulfonyl)-4-(chloromethyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67342363
1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile
CID 67347068
3-[(1R,3R)-3-[10-(benzenesulfonyl)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentyl]propanenitrile
CID 154065547
(1R)-1-[10-(benzenesulfonyl)-3-[1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 172515770
10-(benzenesulfonyl)-N-methyl-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-amine
CID 67324426

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (CID 146193303) is 2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is CS(=O)(=O)c1ccc(-c2ccc(-c3nc4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4n3C3CCC(CC#N)CC3)cc2)cc1.
What is the InChIKey of 2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The InChIKey is ZOKCKSBYRAGRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O4S2/c1-45(41,42)29-17-13-26(14-18-29)25-9-11-27(12-10-25)34-38-32-23-37-35-31(20-22-39(35)46(43,44)30-5-3-2-4-6-30)33(32)40(34)28-15-7-24(8-16-28)19-21-36/h2-6,9-14,17-18,20,22-24,28H,7-8,15-16,19H2,1H3.
What are the key properties of 2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 649.80 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-(benzenesulfonyl)-4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 146193303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).