N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C29H38N6O4S — CID 121396208

IUPACN-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCCC4)c1
InChIInChI=1S/C29H38N6O4S/c1-20-11-12-24(32-40(2,37)38)22(18-20)29(36)34-13-7-6-10-26(34)25-19-27-30-23-9-5-3-4-8-21(23)28(35(27)31-25)33-14-16-39-17-15-33/h11-12,18-19,26,32H,3-10,13-17H2,1-2H3
InChIKeyKBSHSYXYCUMBTM-UHFFFAOYSA-N
MW566.73 g/mol
LogP3.88
Rot. Bonds5

About N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 121396208) has the molecular formula C29H38N6O4S and a molecular weight of 566.73 g/mol. Its IUPAC name is N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID121396208
Molecular FormulaC29H38N6O4S
Molecular Weight566.73 g/mol
Exact Mass566.27
IUPAC NameN-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCCC4)c1
InChIInChI=1S/C29H38N6O4S/c1-20-11-12-24(32-40(2,37)38)22(18-20)29(36)34-13-7-6-10-26(34)25-19-27-30-23-9-5-3-4-8-21(23)28(35(27)31-25)33-14-16-39-17-15-33/h11-12,18-19,26,32H,3-10,13-17H2,1-2H3
InChIKeyKBSHSYXYCUMBTM-UHFFFAOYSA-N
XLogP3.88
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 121396208) is N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCCC4)c1.
What is the InChIKey of N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is KBSHSYXYCUMBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4S/c1-20-11-12-24(32-40(2,37)38)22(18-20)29(36)34-13-7-6-10-26(34)25-19-27-30-23-9-5-3-4-8-21(23)28(35(27)31-25)33-14-16-39-17-15-33/h11-12,18-19,26,32H,3-10,13-17H2,1-2H3.
What are the key properties of N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 566.73 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[2-(8-morpholin-4-yl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 121396208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).