4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C24H27ClN6O3S — CID 71250719

IUPAC4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1NC(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C24H27ClN6O3S/c1-17-15-19(25)3-8-22(17)28-18(2)24(32)31-13-11-30(12-14-31)20-4-6-21(7-5-20)35(33,34)29-23-9-10-26-16-27-23/h3-10,15-16,18,28H,11-14H2,1-2H3,(H,26,27,29)
InChIKeyVKCGCGAGGFQLBY-UHFFFAOYSA-N
MW515.04 g/mol
LogP3.39
Rot. Bonds7

About 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71250719) has the molecular formula C24H27ClN6O3S and a molecular weight of 515.04 g/mol. Its IUPAC name is 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71250719
Molecular FormulaC24H27ClN6O3S
Molecular Weight515.04 g/mol
Exact Mass514.16
IUPAC Name4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1NC(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C24H27ClN6O3S/c1-17-15-19(25)3-8-22(17)28-18(2)24(32)31-13-11-30(12-14-31)20-4-6-21(7-5-20)35(33,34)29-23-9-10-26-16-27-23/h3-10,15-16,18,28H,11-14H2,1-2H3,(H,26,27,29)
InChIKeyVKCGCGAGGFQLBY-UHFFFAOYSA-N
XLogP3.39
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 158050829
4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465995
4-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 162198531
N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide
CID 24872485
4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465998
4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(2-chloro-3-pyridinyl)benzenesulfonamide;4-[4-[2-(2-chloro-4-hydroxyanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 158455336
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-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159253638
4-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466530
4-[4-[2-(6-chloroindol-1-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159158457
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 71250719) is 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is Cc1cc(Cl)ccc1NC(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is VKCGCGAGGFQLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3S/c1-17-15-19(25)3-8-22(17)28-18(2)24(32)31-13-11-30(12-14-31)20-4-6-21(7-5-20)35(33,34)29-23-9-10-26-16-27-23/h3-10,15-16,18,28H,11-14H2,1-2H3,(H,26,27,29).
What are the key properties of 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 515.04 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71250719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).