5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate

C25H29ClNO4PS — CID 161057926

IUPAC5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
SMILESCC(N)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)COP=O.O
InChIInChI=1S/C25H27ClNO3PS.H2O/c1-25(27,18-30-31-28)14-6-9-20-12-13-23(16-24(20)26)32-22-11-5-10-21(15-22)29-17-19-7-3-2-4-8-19;/h2-5,7-8,10-13,15-16H,6,9,14,17-18,27H2,1H3;1H2
InChIKeySTSAYPPIZHORHT-UHFFFAOYSA-N
MW506.00 g/mol
LogP6.51
Rot. Bonds12

About 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate

5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate (PubChem CID 161057926) has the molecular formula C25H29ClNO4PS and a molecular weight of 506.00 g/mol. Its IUPAC name is 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate.

Molecular Properties

Compound Name5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
PubChem CID161057926
Molecular FormulaC25H29ClNO4PS
Molecular Weight506.00 g/mol
Exact Mass505.12
IUPAC Name5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
SMILESCC(N)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)COP=O.O
InChIInChI=1S/C25H27ClNO3PS.H2O/c1-25(27,18-30-31-28)14-6-9-20-12-13-23(16-24(20)26)32-22-11-5-10-21(15-22)29-17-19-7-3-2-4-8-19;/h2-5,7-8,10-13,15-16H,6,9,14,17-18,27H2,1H3;1H2
InChIKeySTSAYPPIZHORHT-UHFFFAOYSA-N
XLogP6.51
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
methyl 2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-2-(hydroxymethyl)pent-4-ynoate
CID 23078193
[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
CID 162621590
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743
(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
CID 23078219
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one
CID 59383841
5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one
CID 59383843

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate?
The IUPAC name of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate (CID 161057926) is 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate.
What is the SMILES notation for 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate?
The canonical SMILES for 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate is CC(N)(CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)COP=O.O.
What is the InChIKey of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate?
The InChIKey is STSAYPPIZHORHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClNO3PS.H2O/c1-25(27,18-30-31-28)14-6-9-20-12-13-23(16-24(20)26)32-22-11-5-10-21(15-22)29-17-19-7-3-2-4-8-19;/h2-5,7-8,10-13,15-16H,6,9,14,17-18,27H2,1H3;1H2.
What are the key properties of 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate?
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate has a molecular weight of 506.00 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate is sourced from PubChem (CID 161057926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).