N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C25H34N6O3S — CID 157180122

IUPACN-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCNC.O=C(CCc1ccccc1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H]
InChIInChI=1S/C23H25N5O3S.C2H7N.H2/c29-23(11-6-19-4-2-1-3-5-19)28-16-14-27(15-17-28)20-7-9-21(10-8-20)32(30,31)26-22-12-13-24-18-25-22;1-3-2;/h1-5,7-10,12-13,18H,6,11,14-17H2,(H,24,25,26);3H,1-2H3;1H
InChIKeyAOLZBKOFKDHVNW-UHFFFAOYSA-N
MW498.65 g/mol
LogP2.64
Rot. Bonds7

About N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 157180122) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID157180122
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC NameN-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCNC.O=C(CCc1ccccc1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H]
InChIInChI=1S/C23H25N5O3S.C2H7N.H2/c29-23(11-6-19-4-2-1-3-5-19)28-16-14-27(15-17-28)20-7-9-21(10-8-20)32(30,31)26-22-12-13-24-18-25-22;1-3-2;/h1-5,7-10,12-13,18H,6,11,14-17H2,(H,24,25,26);3H,1-2H3;1H
InChIKeyAOLZBKOFKDHVNW-UHFFFAOYSA-N
XLogP2.64
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(2R)-2-hydroxy-4-phenylbutanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 161078777
4-[4-[(3R)-3-hydroxy-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465831
4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159253638
4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465998
4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465978
4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465968
4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466309
4-[4-[2-(6-chloroindol-1-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159158457
4-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 162198531
4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide
CID 159961847
4-[4-(3-pyridin-4-ylpropanoyl)piperazin-1-yl]benzenesulfonamide
CID 166184387
4-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 161333638

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 157180122) is N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is CNC.O=C(CCc1ccccc1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].
What is the InChIKey of N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is AOLZBKOFKDHVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S.C2H7N.H2/c29-23(11-6-19-4-2-1-3-5-19)28-16-14-27(15-17-28)20-7-9-21(10-8-20)32(30,31)26-22-12-13-24-18-25-22;1-3-2;/h1-5,7-10,12-13,18H,6,11,14-17H2,(H,24,25,26);3H,1-2H3;1H.
What are the key properties of N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 498.65 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 157180122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).