2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate

C22H24Cl2F4N2O3S2 — CID 138714757

IUPAC2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)OCCSSCCCc1c(F)c(F)c(O)c(F)c1F
InChIInChI=1S/C22H24Cl2F4N2O3S2/c23-7-9-30(10-8-24)15-5-3-14(4-6-15)29-22(32)33-11-13-35-34-12-1-2-16-17(25)19(27)21(31)20(28)18(16)26/h3-6,31H,1-2,7-13H2,(H,29,32)
InChIKeyDIEJMQXPWOJARN-UHFFFAOYSA-N
MW575.48 g/mol
LogP6.80
Rot. Bonds14

About 2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate

2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (PubChem CID 138714757) has the molecular formula C22H24Cl2F4N2O3S2 and a molecular weight of 575.48 g/mol. Its IUPAC name is 2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate.

Molecular Properties

Compound Name2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
PubChem CID138714757
Molecular FormulaC22H24Cl2F4N2O3S2
Molecular Weight575.48 g/mol
Exact Mass574.05
IUPAC Name2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)OCCSSCCCc1c(F)c(F)c(O)c(F)c1F
InChIInChI=1S/C22H24Cl2F4N2O3S2/c23-7-9-30(10-8-24)15-5-3-14(4-6-15)29-22(32)33-11-13-35-34-12-1-2-16-17(25)19(27)21(31)20(28)18(16)26/h3-6,31H,1-2,7-13H2,(H,29,32)
InChIKeyDIEJMQXPWOJARN-UHFFFAOYSA-N
XLogP6.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.48
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
The IUPAC name of 2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (CID 138714757) is 2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate.
What is the SMILES notation for 2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
The canonical SMILES for 2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate is O=C(Nc1ccc(N(CCCl)CCCl)cc1)OCCSSCCCc1c(F)c(F)c(O)c(F)c1F.
What is the InChIKey of 2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
The InChIKey is DIEJMQXPWOJARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2F4N2O3S2/c23-7-9-30(10-8-24)15-5-3-14(4-6-15)29-22(32)33-11-13-35-34-12-1-2-16-17(25)19(27)21(31)20(28)18(16)26/h3-6,31H,1-2,7-13H2,(H,29,32).
What are the key properties of 2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate has a molecular weight of 575.48 g/mol, XLogP of 6.80, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate is sourced from PubChem (CID 138714757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).