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

C23H26N4O3S — CID 71682330

IUPAC1-[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
SMILESCCC(O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCCCC1
InChIInChI=1S/C23H26N4O3S/c1-2-20(28)23-25-19-15-24-22-18(21(19)27(23)16-9-5-3-6-10-16)13-14-26(22)31(29,30)17-11-7-4-8-12-17/h4,7-8,11-16,20,28H,2-3,5-6,9-10H2,1H3
InChIKeyIENCWOQXVLBEFS-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.57
Rot. Bonds5

About 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

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 (PubChem CID 71682330) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID71682330
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[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
SMILESCCC(O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCCCC1
InChIInChI=1S/C23H26N4O3S/c1-2-20(28)23-25-19-15-24-22-18(21(19)27(23)16-9-5-3-6-10-16)13-14-26(22)31(29,30)17-11-7-4-8-12-17/h4,7-8,11-16,20,28H,2-3,5-6,9-10H2,1H3
InChIKeyIENCWOQXVLBEFS-UHFFFAOYSA-N
XLogP4.57
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67345054
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
[4-[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]cyclohexyl]methanol
CID 67324401
(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
(1R)-1-[10-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67342324
5-[(3S)-3-[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]pyrrolidin-1-yl]pentanenitrile
CID 172515818
10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane
CID 177039533
(1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 163210670
1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67343353
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
2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-2-ol
CID 67344304

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is IENCWOQXVLBEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-2-20(28)23-25-19-15-24-22-18(21(19)27(23)16-9-5-3-6-10-16)13-14-26(22)31(29,30)17-11-7-4-8-12-17/h4,7-8,11-16,20,28H,2-3,5-6,9-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 438.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71682330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).