2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol

C20H26Cl2N2O2S — CID 10550517

IUPAC2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(Sc2ccc(N(CCCl)CCCl)cc2)cc1
InChIInChI=1S/C20H26Cl2N2O2S/c21-9-11-23(12-10-22)17-1-5-19(6-2-17)27-20-7-3-18(4-8-20)24(13-15-25)14-16-26/h1-8,25-26H,9-16H2
InChIKeyWTNNFSPMJKFJRW-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.91
Rot. Bonds12

About 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 10550517) has the molecular formula C20H26Cl2N2O2S and a molecular weight of 429.41 g/mol. Its IUPAC name is 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID10550517
Molecular FormulaC20H26Cl2N2O2S
Molecular Weight429.41 g/mol
Exact Mass428.11
IUPAC Name2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(Sc2ccc(N(CCCl)CCCl)cc2)cc1
InChIInChI=1S/C20H26Cl2N2O2S/c21-9-11-23(12-10-22)17-1-5-19(6-2-17)27-20-7-3-18(4-8-20)24(13-15-25)14-16-26/h1-8,25-26H,9-16H2
InChIKeyWTNNFSPMJKFJRW-UHFFFAOYSA-N
XLogP3.91
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol (CID 10550517) is 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol is OCCN(CCO)c1ccc(Sc2ccc(N(CCCl)CCCl)cc2)cc1.
What is the InChIKey of 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is WTNNFSPMJKFJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O2S/c21-9-11-23(12-10-22)17-1-5-19(6-2-17)27-20-7-3-18(4-8-20)24(13-15-25)14-16-26/h1-8,25-26H,9-16H2.
What are the key properties of 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 429.41 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 10550517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).