2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride

C26H31Cl2NO3S — CID 23078200

IUPAC2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
SMILESCl.NC(CO)(CCO)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C26H30ClNO3S.ClH/c27-25-17-24(12-11-21(25)8-5-13-26(28,19-30)14-15-29)32-23-10-4-9-22(16-23)31-18-20-6-2-1-3-7-20;/h1-4,6-7,9-12,16-17,29-30H,5,8,13-15,18-19,28H2;1H
InChIKeyICDFALUMVLYQOW-UHFFFAOYSA-N
MW508.51 g/mol
LogP5.89
Rot. Bonds12

About 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride

2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride (PubChem CID 23078200) has the molecular formula C26H31Cl2NO3S and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
PubChem CID23078200
Molecular FormulaC26H31Cl2NO3S
Molecular Weight508.51 g/mol
Exact Mass507.14
IUPAC Name2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
SMILESCl.NC(CO)(CCO)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C26H30ClNO3S.ClH/c27-25-17-24(12-11-21(25)8-5-13-26(28,19-30)14-15-29)32-23-10-4-9-22(16-23)31-18-20-6-2-1-3-7-20;/h1-4,6-7,9-12,16-17,29-30H,5,8,13-15,18-19,28H2;1H
InChIKeyICDFALUMVLYQOW-UHFFFAOYSA-N
XLogP5.89
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride with MolForge

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Related Compounds

3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
CID 10275107
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
CID 162621590
(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
CID 23078219
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189
methyl 2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-2-(hydroxymethyl)pent-4-ynoate
CID 23078193
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride
CID 69468922

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride?
The IUPAC name of 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride (CID 23078200) is 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride is Cl.NC(CO)(CCO)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl.
What is the InChIKey of 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride?
The InChIKey is ICDFALUMVLYQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO3S.ClH/c27-25-17-24(12-11-21(25)8-5-13-26(28,19-30)14-15-29)32-23-10-4-9-22(16-23)31-18-20-6-2-1-3-7-20;/h1-4,6-7,9-12,16-17,29-30H,5,8,13-15,18-19,28H2;1H.
What are the key properties of 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride?
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride has a molecular weight of 508.51 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride is sourced from PubChem (CID 23078200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).