ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium

C22H29N3O5PS+ — CID 146233360

IUPACethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium
SMILESCCO[P+](=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H29N3O5PS/c1-2-30-31(28)19-8-9-21(22(16-19)25(26)27)23-18(10-11-24-12-14-29-15-13-24)17-32-20-6-4-3-5-7-20/h3-9,16,18,23H,2,10-15,17H2,1H3/q+1/t18-/m1/s1
InChIKeyGTZPIOGPSHPAJC-GOSISDBHSA-N
MW478.53 g/mol
LogP4.29
Rot. Bonds12

About ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium

ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium (PubChem CID 146233360) has the molecular formula C22H29N3O5PS+ and a molecular weight of 478.53 g/mol. Its IUPAC name is ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium.

Molecular Properties

Compound Nameethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium
PubChem CID146233360
Molecular FormulaC22H29N3O5PS+
Molecular Weight478.53 g/mol
Exact Mass478.16
IUPAC Nameethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium
SMILESCCO[P+](=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H29N3O5PS/c1-2-30-31(28)19-8-9-21(22(16-19)25(26)27)23-18(10-11-24-12-14-29-15-13-24)17-32-20-6-4-3-5-7-20/h3-9,16,18,23H,2,10-15,17H2,1H3/q+1/t18-/m1/s1
InChIKeyGTZPIOGPSHPAJC-GOSISDBHSA-N
XLogP4.29
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium
CID 159103161
4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
CID 142695734
4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 155569283
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]benzamide
CID 146220694
1-[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]-2-[ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]phosphoryl]ethanone
CID 153286576
4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
CID 66909745
4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454
N-[7-[4-[(5-methylsulfonyl-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 87200562
2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide
CID 141287900
N'-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-3-nitrobenzenesulfonohydrazide
CID 90912674
N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide
CID 11607405
4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitro-N-[7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
CID 67118774

Frequently Asked Questions

What is the IUPAC name of ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium?
The IUPAC name of ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium (CID 146233360) is ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium.
What is the SMILES notation for ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium?
The canonical SMILES for ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium is CCO[P+](=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium?
The InChIKey is GTZPIOGPSHPAJC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O5PS/c1-2-30-31(28)19-8-9-21(22(16-19)25(26)27)23-18(10-11-24-12-14-29-15-13-24)17-32-20-6-4-3-5-7-20/h3-9,16,18,23H,2,10-15,17H2,1H3/q+1/t18-/m1/s1.
What are the key properties of ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium?
ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium has a molecular weight of 478.53 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium is sourced from PubChem (CID 146233360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).