N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide

C38H46N10O6S3 — CID 67380629

IUPACN-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NC(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCCCC1S(=O)(=O)c1ccccc1.CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIInChI=1S/C22H25N5O4S2.C16H21N5O2S/c1-32(28,29)27-20(22-25-17-13-24-21-16(11-12-23-21)19(17)26-22)15-9-5-6-10-18(15)33(30,31)14-7-3-2-4-8-14;1-24(22,23)19-10-14-20-13-9-18-16-12(7-8-17-16)15(13)21(14)11-5-3-2-4-6-11/h2-4,7-8,11-13,15,18,20,27H,5-6,9-10H2,1H3,(H,23,24)(H,25,26);7-9,11,19H,2-6,10H2,1H3,(H,17,18)
InChIKeyKJYCYUAGCDGJSI-UHFFFAOYSA-N
MW835.05 g/mol
LogP5.53
Rot. Bonds10

About N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide

N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide (PubChem CID 67380629) has the molecular formula C38H46N10O6S3 and a molecular weight of 835.05 g/mol. Its IUPAC name is N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
PubChem CID67380629
Molecular FormulaC38H46N10O6S3
Molecular Weight835.05 g/mol
Exact Mass834.28
IUPAC NameN-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NC(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCCCC1S(=O)(=O)c1ccccc1.CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIInChI=1S/C22H25N5O4S2.C16H21N5O2S/c1-32(28,29)27-20(22-25-17-13-24-21-16(11-12-23-21)19(17)26-22)15-9-5-6-10-18(15)33(30,31)14-7-3-2-4-8-14;1-24(22,23)19-10-14-20-13-9-18-16-12(7-8-17-16)15(13)21(14)11-5-3-2-4-6-11/h2-4,7-8,11-13,15,18,20,27H,5-6,9-10H2,1H3,(H,23,24)(H,25,26);7-9,11,19H,2-6,10H2,1H3,(H,17,18)
InChIKeyKJYCYUAGCDGJSI-UHFFFAOYSA-N
XLogP5.53
TPSA230.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.05
LogP ≤ 55.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
The IUPAC name of N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide (CID 67380629) is N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide is CS(=O)(=O)NC(c1nc2c(cnc3[nH]ccc32)[nH]1)C1CCCCC1S(=O)(=O)c1ccccc1.CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1.
What is the InChIKey of N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
The InChIKey is KJYCYUAGCDGJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2.C16H21N5O2S/c1-32(28,29)27-20(22-25-17-13-24-21-16(11-12-23-21)19(17)26-22)15-9-5-6-10-18(15)33(30,31)14-7-3-2-4-8-14;1-24(22,23)19-10-14-20-13-9-18-16-12(7-8-17-16)15(13)21(14)11-5-3-2-4-6-11/h2-4,7-8,11-13,15,18,20,27H,5-6,9-10H2,1H3,(H,23,24)(H,25,26);7-9,11,19H,2-6,10H2,1H3,(H,17,18).
What are the key properties of N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide?
N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide has a molecular weight of 835.05 g/mol, XLogP of 5.53, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 67380629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).