N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide

C25H32N4O3S — CID 10227006

IUPACN-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C25H32N4O3S/c1-19(2)17-24(25(30)27-12-11-26)22-6-4-5-21(18-22)20-7-9-23(10-8-20)33(31,32)29-15-13-28(3)14-16-29/h4-10,18-19,24H,12-17H2,1-3H3,(H,27,30)
InChIKeyRZTQDEBCNPOVNF-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.06
Rot. Bonds8

About N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide

N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide (PubChem CID 10227006) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
PubChem CID10227006
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C25H32N4O3S/c1-19(2)17-24(25(30)27-12-11-26)22-6-4-5-21(18-22)20-7-9-23(10-8-20)33(31,32)29-15-13-28(3)14-16-29/h4-10,18-19,24H,12-17H2,1-3H3,(H,27,30)
InChIKeyRZTQDEBCNPOVNF-UHFFFAOYSA-N
XLogP3.06
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide (CID 10227006) is N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide?
The InChIKey is RZTQDEBCNPOVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-19(2)17-24(25(30)27-12-11-26)22-6-4-5-21(18-22)20-7-9-23(10-8-20)33(31,32)29-15-13-28(3)14-16-29/h4-10,18-19,24H,12-17H2,1-3H3,(H,27,30).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide?
N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide has a molecular weight of 468.62 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide is sourced from PubChem (CID 10227006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).