[(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol

C17H19NO4S — CID 124857146

IUPAC[(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
SMILESCOc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(N)CO)cc1
InChIInChI=1S/C17H19NO4S/c1-22-13-9-7-12(8-10-13)15-16(17(15,18)11-19)23(20,21)14-5-3-2-4-6-14/h2-10,15-16,19H,11,18H2,1H3/t15-,16-,17+/m1/s1
InChIKeyALWJDKVZIBLYRE-ZACQAIPSSA-N
MW333.41 g/mol
LogP1.32
Rot. Bonds5

About [(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol

[(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol (PubChem CID 124857146) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is [(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol.

Molecular Properties

Compound Name[(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
PubChem CID124857146
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name[(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
SMILESCOc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(N)CO)cc1
InChIInChI=1S/C17H19NO4S/c1-22-13-9-7-12(8-10-13)15-16(17(15,18)11-19)23(20,21)14-5-3-2-4-6-14/h2-10,15-16,19H,11,18H2,1H3/t15-,16-,17+/m1/s1
InChIKeyALWJDKVZIBLYRE-ZACQAIPSSA-N
XLogP1.32
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 102569320
[(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124748757
(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 124748793
[(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124746394
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
[(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124859398
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine
CID 124747028
(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746400
(1R,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124745971
[(1R,2S,3S)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124745204
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate
CID 124859001
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine
CID 124857817

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol?
The IUPAC name of [(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol (CID 124857146) is [(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol.
What is the SMILES notation for [(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol?
The canonical SMILES for [(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol is COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(N)CO)cc1.
What is the InChIKey of [(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol?
The InChIKey is ALWJDKVZIBLYRE-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-22-13-9-7-12(8-10-13)15-16(17(15,18)11-19)23(20,21)14-5-3-2-4-6-14/h2-10,15-16,19H,11,18H2,1H3/t15-,16-,17+/m1/s1.
What are the key properties of [(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol?
[(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol has a molecular weight of 333.41 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol is sourced from PubChem (CID 124857146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).