4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide

C37H41ClN10O6S2 — CID 159961847

IUPAC4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C23H24ClN5O4S.C14H17N5O2S/c1-17-14-18(24)2-7-21(17)33-15-23(30)29-12-10-28(11-13-29)19-3-5-20(6-4-19)34(31,32)27-22-8-9-25-16-26-22;20-22(21,18-14-5-6-16-11-17-14)13-3-1-12(2-4-13)19-9-7-15-8-10-19/h2-9,14,16H,10-13,15H2,1H3,(H,25,26,27);1-6,11,15H,7-10H2,(H,16,17,18)
InChIKeyODKXCIKHDXUCOH-UHFFFAOYSA-N
MW821.39 g/mol
LogP3.65
Rot. Bonds11

About 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 159961847) has the molecular formula C37H41ClN10O6S2 and a molecular weight of 821.39 g/mol. Its IUPAC name is 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID159961847
Molecular FormulaC37H41ClN10O6S2
Molecular Weight821.39 g/mol
Exact Mass820.23
IUPAC Name4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C23H24ClN5O4S.C14H17N5O2S/c1-17-14-18(24)2-7-21(17)33-15-23(30)29-12-10-28(11-13-29)19-3-5-20(6-4-19)34(31,32)27-22-8-9-25-16-26-22;20-22(21,18-14-5-6-16-11-17-14)13-3-1-12(2-4-13)19-9-7-15-8-10-19/h2-9,14,16H,10-13,15H2,1H3,(H,25,26,27);1-6,11,15H,7-10H2,(H,16,17,18)
InChIKeyODKXCIKHDXUCOH-UHFFFAOYSA-N
XLogP3.65
TPSA191.95 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.39
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Related Compounds

4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159253638
4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465995
4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71250719
4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465968
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-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 158050829
N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 157180122
4-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 162198531
4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466008
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3895993
4-[4-[(3R)-3-hydroxy-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465831

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 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) is 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide is Cc1cc(Cl)ccc1OCC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=S(=O)(Nc1ccncn1)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is ODKXCIKHDXUCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4S.C14H17N5O2S/c1-17-14-18(24)2-7-21(17)33-15-23(30)29-12-10-28(11-13-29)19-3-5-20(6-4-19)34(31,32)27-22-8-9-25-16-26-22;20-22(21,18-14-5-6-16-11-17-14)13-3-1-12(2-4-13)19-9-7-15-8-10-19/h2-9,14,16H,10-13,15H2,1H3,(H,25,26,27);1-6,11,15H,7-10H2,(H,16,17,18).
What are the key properties of 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 821.39 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 159961847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).