tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate

C22H28N2O5S — CID 124859001

IUPACtert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate
SMILESCOc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H28N2O5S/c1-21(2,3)29-20(25)24-22(14-23)18(15-10-12-16(28-4)13-11-15)19(22)30(26,27)17-8-6-5-7-9-17/h5-13,18-19H,14,23H2,1-4H3,(H,24,25)/t18-,19+,22-/m1/s1
InChIKeyTXNPCUZOXBUYCO-XQBPLPMBSA-N
MW432.54 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate

tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate (PubChem CID 124859001) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate
PubChem CID124859001
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nametert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate
SMILESCOc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H28N2O5S/c1-21(2,3)29-20(25)24-22(14-23)18(15-10-12-16(28-4)13-11-15)19(22)30(26,27)17-8-6-5-7-9-17/h5-13,18-19H,14,23H2,1-4H3,(H,24,25)/t18-,19+,22-/m1/s1
InChIKeyTXNPCUZOXBUYCO-XQBPLPMBSA-N
XLogP2.86
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
CID 124858400
tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102569699
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate
CID 124745511
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124857273
[(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124746394
tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropyl]carbamate
CID 124857270
(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 124748793
[(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124857146
[1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 102569320
tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate
CID 99999101
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate
CID 129412871

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate (CID 124859001) is tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate is COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate?
The InChIKey is TXNPCUZOXBUYCO-XQBPLPMBSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-21(2,3)29-20(25)24-22(14-23)18(15-10-12-16(28-4)13-11-15)19(22)30(26,27)17-8-6-5-7-9-17/h5-13,18-19H,14,23H2,1-4H3,(H,24,25)/t18-,19+,22-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate?
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate has a molecular weight of 432.54 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate is sourced from PubChem (CID 124859001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).