benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate

C20H26F3N5O4S — CID 91037683

IUPACbenzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate
SMILESCC(C)S(=O)(=O)C[C@@H]1C[C@H](n2nnnc2C(F)(F)F)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26F3N5O4S/c1-13(2)33(30,31)12-15-10-16(28-18(20(21,22)23)25-26-27-28)8-9-17(15)24-19(29)32-11-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,24,29)/t15-,16+,17-/m0/s1
InChIKeyJDABZXYJVTTWOT-BBWFWOEESA-N
MW489.52 g/mol
LogP3.15
Rot. Bonds7

About benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate

benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate (PubChem CID 91037683) has the molecular formula C20H26F3N5O4S and a molecular weight of 489.52 g/mol. Its IUPAC name is benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate
PubChem CID91037683
Molecular FormulaC20H26F3N5O4S
Molecular Weight489.52 g/mol
Exact Mass489.17
IUPAC Namebenzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate
SMILESCC(C)S(=O)(=O)C[C@@H]1C[C@H](n2nnnc2C(F)(F)F)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H26F3N5O4S/c1-13(2)33(30,31)12-15-10-16(28-18(20(21,22)23)25-26-27-28)8-9-17(15)24-19(29)32-11-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,24,29)/t15-,16+,17-/m0/s1
InChIKeyJDABZXYJVTTWOT-BBWFWOEESA-N
XLogP3.15
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
CID 86596959
benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
CID 86596963
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 158242863
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate (CID 91037683) is benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate is CC(C)S(=O)(=O)C[C@@H]1C[C@H](n2nnnc2C(F)(F)F)CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate?
The InChIKey is JDABZXYJVTTWOT-BBWFWOEESA-N. The full InChI is InChI=1S/C20H26F3N5O4S/c1-13(2)33(30,31)12-15-10-16(28-18(20(21,22)23)25-26-27-28)8-9-17(15)24-19(29)32-11-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,24,29)/t15-,16+,17-/m0/s1.
What are the key properties of benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate?
benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate has a molecular weight of 489.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 91037683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).