N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C27H34N6O4S — CID 121396201

IUPACN-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCC4)c1
InChIInChI=1S/C27H34N6O4S/c1-18-9-10-22(30-38(2,35)36)20(16-18)27(34)32-11-4-3-8-24(32)23-17-25-28-21-7-5-6-19(21)26(33(25)29-23)31-12-14-37-15-13-31/h9-10,16-17,24,30H,3-8,11-15H2,1-2H3
InChIKeyTUFJROXMPIOVDD-UHFFFAOYSA-N
MW538.67 g/mol
LogP3.10
Rot. Bonds5

About N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 121396201) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID121396201
Molecular FormulaC27H34N6O4S
Molecular Weight538.67 g/mol
Exact Mass538.24
IUPAC NameN-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCC4)c1
InChIInChI=1S/C27H34N6O4S/c1-18-9-10-22(30-38(2,35)36)20(16-18)27(34)32-11-4-3-8-24(32)23-17-25-28-21-7-5-6-19(21)26(33(25)29-23)31-12-14-37-15-13-31/h9-10,16-17,24,30H,3-8,11-15H2,1-2H3
InChIKeyTUFJROXMPIOVDD-UHFFFAOYSA-N
XLogP3.10
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-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-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 121396201) is N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCC4)c1.
What is the InChIKey of N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is TUFJROXMPIOVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-18-9-10-22(30-38(2,35)36)20(16-18)27(34)32-11-4-3-8-24(32)23-17-25-28-21-7-5-6-19(21)26(33(25)29-23)31-12-14-37-15-13-31/h9-10,16-17,24,30H,3-8,11-15H2,1-2H3.
What are the key properties of N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-methyl-2-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 538.67 g/mol, XLogP of 3.10, 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-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 121396201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).