4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate

C38H47Cl4F8N4O5PS4 — CID 157277027

About 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate

4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (PubChem CID 157277027) has the molecular formula C38H47Cl4F8N4O5PS4 and a molecular weight of 1092.85 g/mol. Its IUPAC name is 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate.

Molecular Properties

• Compound Name: 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
• PubChem CID: 157277027
• Molecular Formula: C38H47Cl4F8N4O5PS4
• Molecular Weight: 1092.85 g/mol
• Exact Mass: 1090.08
• IUPAC Name: 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
• SMILES: Cc1c(F)c(F)c(CCCSSCCOC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c(F)c1F.NP(=O)(OCCSSCCCc1c(F)c(F)c(O)c(F)c1F)N(CCCl)CCCl
• InChI: InChI=1S/C23H26Cl2F4N2O2S2.C15H21Cl2F4N2O3PS2/c1-15-19(26)21(28)18(22(29)20(15)27)3-2-13-34-35-14-12-33-23(32)30-16-4-6-17(7-5-16)31(10-8-24)11-9-25;16-3-5-23(6-4-17)27(22,25)26-7-9-29-28-8-1-2-10-11(18)13(20)15(24)14(21)12(10)19/h4-7H,2-3,8-14H2,1H3,(H,30,32);24H,1-9H2,(H2,22,25)
• InChIKey: AZFMQULPQSNTEC-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 117.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.85
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

The IUPAC name of 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (CID 157277027) is 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate.

What is the SMILES notation for 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

The canonical SMILES for 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate is Cc1c(F)c(F)c(CCCSSCCOC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c(F)c1F.NP(=O)(OCCSSCCCc1c(F)c(F)c(O)c(F)c1F)N(CCCl)CCCl.

What is the InChIKey of 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

The InChIKey is AZFMQULPQSNTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2F4N2O2S2.C15H21Cl2F4N2O3PS2/c1-15-19(26)21(28)18(22(29)20(15)27)3-2-13-34-35-14-12-33-23(32)30-16-4-6-17(7-5-16)31(10-8-24)11-9-25;16-3-5-23(6-4-17)27(22,25)26-7-9-29-28-8-1-2-10-11(18)13(20)15(24)14(21)12(10)19/h4-7H,2-3,8-14H2,1H3,(H,30,32);24H,1-9H2,(H2,22,25).

What are the key properties of 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate has a molecular weight of 1092.85 g/mol, XLogP of 12.52, 28 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxyethyldisulfanyl]propyl]-2,3,5,6-tetrafluorophenol;2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate is sourced from PubChem (CID 157277027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).