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

C23H26Cl2F4N2O2S2 — CID 157277028

IUPAC2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
SMILESCc1c(F)c(F)c(CCCSSCCOC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c(F)c1F
InChIInChI=1S/C23H26Cl2F4N2O2S2/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/h4-7H,2-3,8-14H2,1H3,(H,30,32)
InChIKeyPXCBPSNFOXJMLJ-UHFFFAOYSA-N
MW573.51 g/mol
LogP7.40
Rot. Bonds14

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

2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (PubChem CID 157277028) has the molecular formula C23H26Cl2F4N2O2S2 and a molecular weight of 573.51 g/mol. Its IUPAC name is 2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate.

Molecular Properties

Compound Name2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
PubChem CID157277028
Molecular FormulaC23H26Cl2F4N2O2S2
Molecular Weight573.51 g/mol
Exact Mass572.07
IUPAC Name2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
SMILESCc1c(F)c(F)c(CCCSSCCOC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c(F)c1F
InChIInChI=1S/C23H26Cl2F4N2O2S2/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/h4-7H,2-3,8-14H2,1H3,(H,30,32)
InChIKeyPXCBPSNFOXJMLJ-UHFFFAOYSA-N
XLogP7.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.51
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
The IUPAC name of 2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (CID 157277028) is 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 2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
The canonical SMILES for 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.
What is the InChIKey of 2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
The InChIKey is PXCBPSNFOXJMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2F4N2O2S2/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/h4-7H,2-3,8-14H2,1H3,(H,30,32).
What are the key properties of 2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?
2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate has a molecular weight of 573.51 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate is sourced from PubChem (CID 157277028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).