N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide

C23H33N5O3S — CID 110151701

IUPACN-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide
SMILESCN(C1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H33N5O3S/c1-26(32(29,30)19-20-6-3-2-4-7-20)22-8-5-12-27(13-10-22)18-21-9-11-24-23(25-21)28-14-16-31-17-15-28/h2-4,6-7,9,11,22H,5,8,10,12-19H2,1H3
InChIKeyHZMGMQLGMSFDQQ-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.13
Rot. Bonds7

About N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide

N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide (PubChem CID 110151701) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide
PubChem CID110151701
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC NameN-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide
SMILESCN(C1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H33N5O3S/c1-26(32(29,30)19-20-6-3-2-4-7-20)22-8-5-12-27(13-10-22)18-21-9-11-24-23(25-21)28-14-16-31-17-15-28/h2-4,6-7,9,11,22H,5,8,10,12-19H2,1H3
InChIKeyHZMGMQLGMSFDQQ-UHFFFAOYSA-N
XLogP2.13
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide (CID 110151701) is N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide is CN(C1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide?
The InChIKey is HZMGMQLGMSFDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-26(32(29,30)19-20-6-3-2-4-7-20)22-8-5-12-27(13-10-22)18-21-9-11-24-23(25-21)28-14-16-31-17-15-28/h2-4,6-7,9,11,22H,5,8,10,12-19H2,1H3.
What are the key properties of N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide?
N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide has a molecular weight of 459.62 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 110151701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).