N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide

C27H31ClFNO4S — CID 123776062

IUPACN-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide
SMILESO=C(C1CCCC1)N(c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cc1F)C1CCC1
InChIInChI=1S/C27H31ClFNO4S/c28-21-9-11-23(12-10-21)35(32,33)27(14-16-34-17-15-27)20-8-13-25(24(29)18-20)30(22-6-3-7-22)26(31)19-4-1-2-5-19/h8-13,18-19,22H,1-7,14-17H2
InChIKeyGTMICUOURROWCV-UHFFFAOYSA-N
MW520.07 g/mol
LogP6.03
Rot. Bonds6

About N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide

N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide (PubChem CID 123776062) has the molecular formula C27H31ClFNO4S and a molecular weight of 520.07 g/mol. Its IUPAC name is N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide
PubChem CID123776062
Molecular FormulaC27H31ClFNO4S
Molecular Weight520.07 g/mol
Exact Mass519.16
IUPAC NameN-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide
SMILESO=C(C1CCCC1)N(c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cc1F)C1CCC1
InChIInChI=1S/C27H31ClFNO4S/c28-21-9-11-23(12-10-21)35(32,33)27(14-16-34-17-15-27)20-8-13-25(24(29)18-20)30(22-6-3-7-22)26(31)19-4-1-2-5-19/h8-13,18-19,22H,1-7,14-17H2
InChIKeyGTMICUOURROWCV-UHFFFAOYSA-N
XLogP6.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]phenyl]-N-cyclobutyl-2,2-dimethylpropanamide
CID 123245275
N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide
CID 123196023
8-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-5-(cyclopropylmethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 73295517
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-cyclopentylcyclobutanecarboxamide
CID 1444891
(3S)-1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 51617060
1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 27670607
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 11496929
1-(4-chlorophenyl)sulfonyl-N-cyclopentyl-N-ethylpiperidine-4-carboxamide
CID 134060795
3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
CID 161403994
2-[6-chloro-4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorocyclohexa-1,3-dien-1-yl]-1,4,4-trimethyl-4a,5,6,7,8,8a-hexahydro-1H-isoquinolin-3-one
CID 123876049
4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one
CID 168752658
4-(4-chlorophenyl)-N-(4-cyclopentyloxyphenyl)oxane-4-carboxamide
CID 100685329

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide?
The IUPAC name of N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide (CID 123776062) is N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide.
What is the SMILES notation for N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide?
The canonical SMILES for N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide is O=C(C1CCCC1)N(c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cc1F)C1CCC1.
What is the InChIKey of N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide?
The InChIKey is GTMICUOURROWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFNO4S/c28-21-9-11-23(12-10-21)35(32,33)27(14-16-34-17-15-27)20-8-13-25(24(29)18-20)30(22-6-3-7-22)26(31)19-4-1-2-5-19/h8-13,18-19,22H,1-7,14-17H2.
What are the key properties of N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide?
N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide has a molecular weight of 520.07 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-2-fluorophenyl]-N-cyclobutylcyclopentanecarboxamide is sourced from PubChem (CID 123776062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).