2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol

C22H30ClN4O2PS — CID 102596619

IUPAC2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol
SMILESCN1CCN(P(=S)(N2CCOCC2)N(Cc2ccccc2O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H30ClN4O2PS/c1-24-10-12-25(13-11-24)30(31,26-14-16-29-17-15-26)27(21-8-6-20(23)7-9-21)18-19-4-2-3-5-22(19)28/h2-9,28H,10-18H2,1H3
InChIKeyNFSXGZKNVXPIHS-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.86
Rot. Bonds6

About 2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol

2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol (PubChem CID 102596619) has the molecular formula C22H30ClN4O2PS and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol.

Molecular Properties

Compound Name2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol
PubChem CID102596619
Molecular FormulaC22H30ClN4O2PS
Molecular Weight481.00 g/mol
Exact Mass480.15
IUPAC Name2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol
SMILESCN1CCN(P(=S)(N2CCOCC2)N(Cc2ccccc2O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H30ClN4O2PS/c1-24-10-12-25(13-11-24)30(31,26-14-16-29-17-15-26)27(21-8-6-20(23)7-9-21)18-19-4-2-3-5-22(19)28/h2-9,28H,10-18H2,1H3
InChIKeyNFSXGZKNVXPIHS-UHFFFAOYSA-N
XLogP3.86
TPSA42.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol?
The IUPAC name of 2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol (CID 102596619) is 2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol.
What is the SMILES notation for 2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol?
The canonical SMILES for 2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol is CN1CCN(P(=S)(N2CCOCC2)N(Cc2ccccc2O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol?
The InChIKey is NFSXGZKNVXPIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN4O2PS/c1-24-10-12-25(13-11-24)30(31,26-14-16-29-17-15-26)27(21-8-6-20(23)7-9-21)18-19-4-2-3-5-22(19)28/h2-9,28H,10-18H2,1H3.
What are the key properties of 2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol?
2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol has a molecular weight of 481.00 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-N-[(4-methylpiperazin-1-yl)-morpholin-4-ylphosphinothioyl]anilino)methyl]phenol is sourced from PubChem (CID 102596619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).