N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide

C23H31N3O3S — CID 1135728

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
SMILESCC(C)c1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O3S/c1-19(2)21-9-11-22(12-10-21)26(30(3,28)29)18-23(27)25-15-13-24(14-16-25)17-20-7-5-4-6-8-20/h4-12,19H,13-18H2,1-3H3
InChIKeyCTRRKHJTVSPNHY-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.92
Rot. Bonds7

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide (PubChem CID 1135728) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
PubChem CID1135728
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
SMILESCC(C)c1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O3S/c1-19(2)21-9-11-22(12-10-21)26(30(3,28)29)18-23(27)25-15-13-24(14-16-25)17-20-7-5-4-6-8-20/h4-12,19H,13-18H2,1-3H3
InChIKeyCTRRKHJTVSPNHY-UHFFFAOYSA-N
XLogP2.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide (CID 1135728) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide is CC(C)c1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide?
The InChIKey is CTRRKHJTVSPNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19(2)21-9-11-22(12-10-21)26(30(3,28)29)18-23(27)25-15-13-24(14-16-25)17-20-7-5-4-6-8-20/h4-12,19H,13-18H2,1-3H3.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide is sourced from PubChem (CID 1135728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).