N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide

C25H28N6O4S — CID 67343894

IUPACN-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide
SMILESO=C(NC1CCC(n2cnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1)N1CCOCC1
InChIInChI=1S/C25H28N6O4S/c32-25(29-12-14-35-15-13-29)28-18-6-8-19(9-7-18)30-17-27-22-16-26-24-21(23(22)30)10-11-31(24)36(33,34)20-4-2-1-3-5-20/h1-5,10-11,16-19H,6-9,12-15H2,(H,28,32)
InChIKeyZSWGIOHQBKBWIF-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.15
Rot. Bonds4

About N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide

N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide (PubChem CID 67343894) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide
PubChem CID67343894
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC NameN-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide
SMILESO=C(NC1CCC(n2cnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1)N1CCOCC1
InChIInChI=1S/C25H28N6O4S/c32-25(29-12-14-35-15-13-29)28-18-6-8-19(9-7-18)30-17-27-22-16-26-24-21(23(22)30)10-11-31(24)36(33,34)20-4-2-1-3-5-20/h1-5,10-11,16-19H,6-9,12-15H2,(H,28,32)
InChIKeyZSWGIOHQBKBWIF-UHFFFAOYSA-N
XLogP3.15
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide (CID 67343894) is N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide is O=C(NC1CCC(n2cnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1)N1CCOCC1.
What is the InChIKey of N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is ZSWGIOHQBKBWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S/c32-25(29-12-14-35-15-13-29)28-18-6-8-19(9-7-18)30-17-27-22-16-26-24-21(23(22)30)10-11-31(24)36(33,34)20-4-2-1-3-5-20/h1-5,10-11,16-19H,6-9,12-15H2,(H,28,32).
What are the key properties of N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide?
N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 67343894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).