(2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate

C24H32ClFN4O5S — CID 87996987

IUPAC(2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)ONCCN
InChIInChI=1S/C24H32ClFN4O5S/c1-17-13-30(18(2)12-29(17)14-19-3-6-22(26)7-4-19)24(31)15-34-23-8-5-21(25)11-20(23)16-36(32,33)35-28-10-9-27/h3-8,11,17-18,28H,9-10,12-16,27H2,1-2H3/t17-,18+/m0/s1
InChIKeyKRTQOQKGCZKZAA-ZWKOTPCHSA-N
MW543.06 g/mol
LogP2.29
Rot. Bonds11

About (2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate

(2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate (PubChem CID 87996987) has the molecular formula C24H32ClFN4O5S and a molecular weight of 543.06 g/mol. Its IUPAC name is (2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate.

Molecular Properties

Compound Name(2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
PubChem CID87996987
Molecular FormulaC24H32ClFN4O5S
Molecular Weight543.06 g/mol
Exact Mass542.18
IUPAC Name(2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)ONCCN
InChIInChI=1S/C24H32ClFN4O5S/c1-17-13-30(18(2)12-29(17)14-19-3-6-22(26)7-4-19)24(31)15-34-23-8-5-21(25)11-20(23)16-36(32,33)35-28-10-9-27/h3-8,11,17-18,28H,9-10,12-16,27H2,1-2H3/t17-,18+/m0/s1
InChIKeyKRTQOQKGCZKZAA-ZWKOTPCHSA-N
XLogP2.29
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.06
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate?
The IUPAC name of (2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate (CID 87996987) is (2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate.
What is the SMILES notation for (2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate?
The canonical SMILES for (2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)ONCCN.
What is the InChIKey of (2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate?
The InChIKey is KRTQOQKGCZKZAA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H32ClFN4O5S/c1-17-13-30(18(2)12-29(17)14-19-3-6-22(26)7-4-19)24(31)15-34-23-8-5-21(25)11-20(23)16-36(32,33)35-28-10-9-27/h3-8,11,17-18,28H,9-10,12-16,27H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate?
(2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate has a molecular weight of 543.06 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate is sourced from PubChem (CID 87996987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).