tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate

C22H27BrN2O4S — CID 102569699

IUPACtert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
SMILESCc1ccc(S(=O)(=O)C2C(c3ccc(Br)cc3)C2(CN)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H27BrN2O4S/c1-14-5-11-17(12-6-14)30(27,28)19-18(15-7-9-16(23)10-8-15)22(19,13-24)25-20(26)29-21(2,3)4/h5-12,18-19H,13,24H2,1-4H3,(H,25,26)
InChIKeyLUIVTCSJUVULPM-UHFFFAOYSA-N
MW495.44 g/mol
LogP3.92
Rot. Bonds5

About tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate

tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate (PubChem CID 102569699) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
PubChem CID102569699
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC Nametert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate
SMILESCc1ccc(S(=O)(=O)C2C(c3ccc(Br)cc3)C2(CN)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H27BrN2O4S/c1-14-5-11-17(12-6-14)30(27,28)19-18(15-7-9-16(23)10-8-15)22(19,13-24)25-20(26)29-21(2,3)4/h5-12,18-19H,13,24H2,1-4H3,(H,25,26)
InChIKeyLUIVTCSJUVULPM-UHFFFAOYSA-N
XLogP3.92
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(1R,2R,3S)-1-(aminomethyl)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 124857430
tert-butyl N-[(1S,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-chlorophenyl)cyclopropyl]carbamate
CID 124858400
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropyl]carbamate
CID 124745511
tert-butyl N-[(1S,2S,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]carbamate
CID 124859001
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-fluorophenyl)cyclopropyl]carbamate
CID 124857270
tert-butyl N-[2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methylphenyl)cyclopropyl]carbamate
CID 102571019
tert-butyl N-[(1S,2S,3R)-1-formyl-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]carbamate
CID 129412871
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
tert-butyl N-[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]carbamate
CID 124858853
2-(4-bromophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 102569710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate (CID 102569699) is tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate is Cc1ccc(S(=O)(=O)C2C(c3ccc(Br)cc3)C2(CN)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate?
The InChIKey is LUIVTCSJUVULPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-14-5-11-17(12-6-14)30(27,28)19-18(15-7-9-16(23)10-8-15)22(19,13-24)25-20(26)29-21(2,3)4/h5-12,18-19H,13,24H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate?
tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate has a molecular weight of 495.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(aminomethyl)-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]carbamate is sourced from PubChem (CID 102569699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).