2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide

C28H33FN2O5S — CID 69104477

IUPAC2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
SMILESC[C@H](NCCc1ccc(-c2ccc(C(=O)NS(C)(=O)=O)c(OCCCF)c2)cc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C28H33FN2O5S/c1-20(27(32)23-7-4-3-5-8-23)30-17-15-21-9-11-22(12-10-21)24-13-14-25(28(33)31-37(2,34)35)26(19-24)36-18-6-16-29/h3-5,7-14,19-20,27,30,32H,6,15-18H2,1-2H3,(H,31,33)/t20-,27+/m0/s1
InChIKeyYSDQFUPBPPTHBM-CCLHPLFOSA-N
MW528.65 g/mol
LogP4.04
Rot. Bonds13

About 2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide

2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide (PubChem CID 69104477) has the molecular formula C28H33FN2O5S and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
PubChem CID69104477
Molecular FormulaC28H33FN2O5S
Molecular Weight528.65 g/mol
Exact Mass528.21
IUPAC Name2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
SMILESC[C@H](NCCc1ccc(-c2ccc(C(=O)NS(C)(=O)=O)c(OCCCF)c2)cc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C28H33FN2O5S/c1-20(27(32)23-7-4-3-5-8-23)30-17-15-21-9-11-22(12-10-21)24-13-14-25(28(33)31-37(2,34)35)26(19-24)36-18-6-16-29/h3-5,7-14,19-20,27,30,32H,6,15-18H2,1-2H3,(H,31,33)/t20-,27+/m0/s1
InChIKeyYSDQFUPBPPTHBM-CCLHPLFOSA-N
XLogP4.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride
CID 69103515
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 69103679
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 24894205
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[2-[4-[4-(methylsulfonylcarbamoyl)-3-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethyl]carbamic acid
CID 69102557
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride
CID 69102853
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide
CID 69102903
4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69104103
(2R)-2-[4-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]phenoxy]propanoic acid
CID 67002110
2-ethylsulfanyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
CID 69104339
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 69104166
4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
CID 69103748
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide?
The IUPAC name of 2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide (CID 69104477) is 2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide is C[C@H](NCCc1ccc(-c2ccc(C(=O)NS(C)(=O)=O)c(OCCCF)c2)cc1)[C@@H](O)c1ccccc1.
What is the InChIKey of 2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide?
The InChIKey is YSDQFUPBPPTHBM-CCLHPLFOSA-N. The full InChI is InChI=1S/C28H33FN2O5S/c1-20(27(32)23-7-4-3-5-8-23)30-17-15-21-9-11-22(12-10-21)24-13-14-25(28(33)31-37(2,34)35)26(19-24)36-18-6-16-29/h3-5,7-14,19-20,27,30,32H,6,15-18H2,1-2H3,(H,31,33)/t20-,27+/m0/s1.
What are the key properties of 2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide?
2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide has a molecular weight of 528.65 g/mol, XLogP of 4.04, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 69104477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).