tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate

C18H27ClN2O4S — CID 90966412

IUPACtert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](N)[C@H](CS(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-14-6-9-16(20)12(10-14)11-26(23,24)15-7-4-13(19)5-8-15/h4-5,7-8,12,14,16H,6,9-11,20H2,1-3H3,(H,21,22)/t12-,14+,16-/m0/s1
InChIKeyIPRMMGAZNXEZMB-BJJXKVORSA-N
MW402.94 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate

tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate (PubChem CID 90966412) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate
PubChem CID90966412
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Nametert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](N)[C@H](CS(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-14-6-9-16(20)12(10-14)11-26(23,24)15-7-4-13(19)5-8-15/h4-5,7-8,12,14,16H,6,9-11,20H2,1-3H3,(H,21,22)/t12-,14+,16-/m0/s1
InChIKeyIPRMMGAZNXEZMB-BJJXKVORSA-N
XLogP3.13
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate
CID 68765639
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
tert-butyl N-[3-[(4-chlorophenyl)methylamino]cyclobutyl]carbamate
CID 80558975
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763
tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720
tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate
CID 11661983
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[3-(benzenesulfonylmethyl)-4-[[3-oxo-3-[3-(trifluoromethyl)phenyl]propyl]amino]cyclohexyl]carbamate
CID 69038437
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate (CID 90966412) is tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](N)[C@H](CS(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate?
The InChIKey is IPRMMGAZNXEZMB-BJJXKVORSA-N. The full InChI is InChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-14-6-9-16(20)12(10-14)11-26(23,24)15-7-4-13(19)5-8-15/h4-5,7-8,12,14,16H,6,9-11,20H2,1-3H3,(H,21,22)/t12-,14+,16-/m0/s1.
What are the key properties of tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate has a molecular weight of 402.94 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R,4S)-4-amino-3-[(4-chlorophenyl)sulfonylmethyl]cyclohexyl]carbamate is sourced from PubChem (CID 90966412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).