tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate

C23H29ClN2O4S — CID 124745511

IUPACtert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate
SMILESCCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29ClN2O4S/c1-5-15-6-8-16(9-7-15)19-20(31(28,29)18-12-10-17(24)11-13-18)23(19,14-25)26-21(27)30-22(2,3)4/h6-13,19-20H,5,14,25H2,1-4H3,(H,26,27)/t19-,20+,23-/m1/s1
InChIKeyGMTRVODRYXTSLQ-ZRCGQRJVSA-N
MW465.02 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate

tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate (PubChem CID 124745511) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate
PubChem CID124745511
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Nametert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate
SMILESCCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29ClN2O4S/c1-5-15-6-8-16(9-7-15)19-20(31(28,29)18-12-10-17(24)11-13-18)23(19,14-25)26-21(27)30-22(2,3)4/h6-13,19-20H,5,14,25H2,1-4H3,(H,26,27)/t19-,20+,23-/m1/s1
InChIKeyGMTRVODRYXTSLQ-ZRCGQRJVSA-N
XLogP4.06
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl N-[(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropyl]carbamate
CID 124857354
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-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate
CID 124859001
tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 124857430
tert-butyl N-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropyl]carbamate
CID 124857270
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124857273
tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 102571019
[(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124859345
tert-butyl N-[(1R,2R,3R)-2-(4-ethylphenyl)-3-ethylsulfonyl-1-formylcyclopropyl]carbamate
CID 129413143
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124858853
1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropane-1-carbonitrile
CID 102570695

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate (CID 124745511) is tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate is CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate?
The InChIKey is GMTRVODRYXTSLQ-ZRCGQRJVSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-5-15-6-8-16(9-7-15)19-20(31(28,29)18-12-10-17(24)11-13-18)23(19,14-25)26-21(27)30-22(2,3)4/h6-13,19-20H,5,14,25H2,1-4H3,(H,26,27)/t19-,20+,23-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate?
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate has a molecular weight of 465.02 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate is sourced from PubChem (CID 124745511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).