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

C21H25ClN2O4S — CID 124858400

IUPACtert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25ClN2O4S/c1-20(2,3)28-19(25)24-21(13-23)17(14-9-11-15(22)12-10-14)18(21)29(26,27)16-7-5-4-6-8-16/h4-12,17-18H,13,23H2,1-3H3,(H,24,25)/t17-,18-,21-/m1/s1
InChIKeyOFWVXHUKENCCBU-DBXWQHBBSA-N
MW436.96 g/mol
LogP3.50
Rot. Bonds5

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

tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate (PubChem CID 124858400) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
PubChem CID124858400
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Nametert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25ClN2O4S/c1-20(2,3)28-19(25)24-21(13-23)17(14-9-11-15(22)12-10-14)18(21)29(26,27)16-7-5-4-6-8-16/h4-12,17-18H,13,23H2,1-3H3,(H,24,25)/t17-,18-,21-/m1/s1
InChIKeyOFWVXHUKENCCBU-DBXWQHBBSA-N
XLogP3.50
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate
CID 124859001
tert-butyl N-[(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropyl]carbamate
CID 124857354
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate
CID 124745511
tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
CID 102569699
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(4-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124857273
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)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate
CID 99999101
tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 102571019
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124858853
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124747710
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,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate (CID 124858400) is tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate?
The InChIKey is OFWVXHUKENCCBU-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-20(2,3)28-19(25)24-21(13-23)17(14-9-11-15(22)12-10-14)18(21)29(26,27)16-7-5-4-6-8-16/h4-12,17-18H,13,23H2,1-3H3,(H,24,25)/t17-,18-,21-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate?
tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate has a molecular weight of 436.96 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate is sourced from PubChem (CID 124858400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).