1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one

C22H27Cl3N2O2S — CID 153368175

IUPAC1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one
SMILESCSNCC(=O)COc1ccc(C(C)(C)c2cc(Cl)c(NCCCCl)c(Cl)c2)cc1
InChIInChI=1S/C22H27Cl3N2O2S/c1-22(2,16-11-19(24)21(20(25)12-16)26-10-4-9-23)15-5-7-18(8-6-15)29-14-17(28)13-27-30-3/h5-8,11-12,26-27H,4,9-10,13-14H2,1-3H3
InChIKeyJNIFLVIQRIOKKR-UHFFFAOYSA-N
MW489.90 g/mol
LogP6.18
Rot. Bonds12

About 1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one

1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one (PubChem CID 153368175) has the molecular formula C22H27Cl3N2O2S and a molecular weight of 489.90 g/mol. Its IUPAC name is 1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one
PubChem CID153368175
Molecular FormulaC22H27Cl3N2O2S
Molecular Weight489.90 g/mol
Exact Mass488.09
IUPAC Name1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one
SMILESCSNCC(=O)COc1ccc(C(C)(C)c2cc(Cl)c(NCCCCl)c(Cl)c2)cc1
InChIInChI=1S/C22H27Cl3N2O2S/c1-22(2,16-11-19(24)21(20(25)12-16)26-10-4-9-23)15-5-7-18(8-6-15)29-14-17(28)13-27-30-3/h5-8,11-12,26-27H,4,9-10,13-14H2,1-3H3
InChIKeyJNIFLVIQRIOKKR-UHFFFAOYSA-N
XLogP6.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile
CID 153368156
1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
CID 161088782
1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one
CID 158661519
2-[2,6-dichloro-4-[2-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]propan-2-yl]phenoxy]acetamide
CID 156545197
2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline
CID 146520305
N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide
CID 153368298
N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide
CID 150660340
N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide
CID 151308740
1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one
CID 156534524
methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
CID 146484396
3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one
CID 153368272
3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol
CID 145382547

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one?
The IUPAC name of 1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one (CID 153368175) is 1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one.
What is the SMILES notation for 1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one?
The canonical SMILES for 1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one is CSNCC(=O)COc1ccc(C(C)(C)c2cc(Cl)c(NCCCCl)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one?
The InChIKey is JNIFLVIQRIOKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl3N2O2S/c1-22(2,16-11-19(24)21(20(25)12-16)26-10-4-9-23)15-5-7-18(8-6-15)29-14-17(28)13-27-30-3/h5-8,11-12,26-27H,4,9-10,13-14H2,1-3H3.
What are the key properties of 1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one?
1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one has a molecular weight of 489.90 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one is sourced from PubChem (CID 153368175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).