tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate

C26H38FN3O7S — CID 167488585

IUPACtert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC3CCCC3)cc2F)CCO1
InChIInChI=1S/C26H38FN3O7S/c1-26(2,3)37-25(32)28-14-19-15-30(10-11-35-19)38(33,34)29-24(31)21-12-20(18-8-9-18)23(13-22(21)27)36-16-17-6-4-5-7-17/h12-13,17-19H,4-11,14-16H2,1-3H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyLVWBOHLALMIQEM-LJQANCHMSA-N
MW555.67 g/mol
LogP3.47
Rot. Bonds9

About tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate (PubChem CID 167488585) has the molecular formula C26H38FN3O7S and a molecular weight of 555.67 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate
PubChem CID167488585
Molecular FormulaC26H38FN3O7S
Molecular Weight555.67 g/mol
Exact Mass555.24
IUPAC Nametert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC3CCCC3)cc2F)CCO1
InChIInChI=1S/C26H38FN3O7S/c1-26(2,3)37-25(32)28-14-19-15-30(10-11-35-19)38(33,34)29-24(31)21-12-20(18-8-9-18)23(13-22(21)27)36-16-17-6-4-5-7-17/h12-13,17-19H,4-11,14-16H2,1-3H3,(H,28,32)(H,29,31)/t19-/m1/s1
InChIKeyLVWBOHLALMIQEM-LJQANCHMSA-N
XLogP3.47
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate with MolForge

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Related Compounds

4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 86703622
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703498
5-cyclopropyl-4-(cyclopropylmethoxy)-2-fluoro-N-[4-(1-methylazetidin-3-yl)oxypiperidin-1-yl]sulfonylbenzamide
CID 167488808
tert-butyl N-[(1R,5S)-3-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 167488530
tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate
CID 167488674
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-(1,3-oxazinan-3-ylsulfonyl)benzamide
CID 175616364
N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 171761882
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]methoxy]benzamide
CID 118120413
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
1-[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorophenyl]ethanone
CID 123451180
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 90015792
N-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 167488713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate (CID 167488585) is tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC3CCCC3)cc2F)CCO1.
What is the InChIKey of tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate?
The InChIKey is LVWBOHLALMIQEM-LJQANCHMSA-N. The full InChI is InChI=1S/C26H38FN3O7S/c1-26(2,3)37-25(32)28-14-19-15-30(10-11-35-19)38(33,34)29-24(31)21-12-20(18-8-9-18)23(13-22(21)27)36-16-17-6-4-5-7-17/h12-13,17-19H,4-11,14-16H2,1-3H3,(H,28,32)(H,29,31)/t19-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate has a molecular weight of 555.67 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-4-[[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]sulfamoyl]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 167488585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).