tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate

C28H34ClFN2O7S — CID 167488605

IUPACtert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)C1
InChIInChI=1S/C28H34ClFN2O7S/c1-28(2,3)39-27(34)32-13-12-20(16-32)38-19-8-10-21(11-9-19)40(35,36)31-26(33)22-14-23(29)25(15-24(22)30)37-17-18-6-4-5-7-18/h8-11,14-15,18,20H,4-7,12-13,16-17H2,1-3H3,(H,31,33)/t20-/m0/s1
InChIKeyUXMUKSJOHJBRJA-FQEVSTJZSA-N
MW597.11 g/mol
LogP5.55
Rot. Bonds8

About tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 167488605) has the molecular formula C28H34ClFN2O7S and a molecular weight of 597.11 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate
PubChem CID167488605
Molecular FormulaC28H34ClFN2O7S
Molecular Weight597.11 g/mol
Exact Mass596.18
IUPAC Nametert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)C1
InChIInChI=1S/C28H34ClFN2O7S/c1-28(2,3)39-27(34)32-13-12-20(16-32)38-19-8-10-21(11-9-19)40(35,36)31-26(33)22-14-23(29)25(15-24(22)30)37-17-18-6-4-5-7-18/h8-11,14-15,18,20H,4-7,12-13,16-17H2,1-3H3,(H,31,33)/t20-/m0/s1
InChIKeyUXMUKSJOHJBRJA-FQEVSTJZSA-N
XLogP5.55
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.11
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[1-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]azetidin-3-yl]oxypyrrolidine-1-carboxylate
CID 167488674
5-chloro-4-(cyclopentylmethoxy)-N-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]sulfonyl-2-fluorobenzamide
CID 167488521
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide
CID 167488828
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-(pyrimidin-5-ylmethoxy)phenyl]sulfonylbenzamide
CID 167488653
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(3-methoxyphenyl)methoxy]phenyl]sulfonylbenzamide
CID 167488646
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]benzamide
CID 167488773
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-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
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
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
N-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzamide
CID 171761882
tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate
CID 118353665

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate (CID 167488605) is tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is UXMUKSJOHJBRJA-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34ClFN2O7S/c1-28(2,3)39-27(34)32-13-12-20(16-32)38-19-8-10-21(11-9-19)40(35,36)31-26(33)22-14-23(29)25(15-24(22)30)37-17-18-6-4-5-7-18/h8-11,14-15,18,20H,4-7,12-13,16-17H2,1-3H3,(H,31,33)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 597.11 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[[5-chloro-4-(cyclopentylmethoxy)-2-fluorobenzoyl]sulfamoyl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167488605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).