N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

C27H30FN3O4S — CID 76743488

IUPACN-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)cc2)cn1
InChIInChI=1S/C27H30FN3O4S/c1-18(19-3-10-23(28)11-4-19)30-27(32)21-5-12-24(13-6-21)31-36(33,34)25-14-7-20(8-15-25)22-9-16-26(35-2)29-17-22/h3-4,7-11,14-18,21,24,31H,5-6,12-13H2,1-2H3,(H,30,32)
InChIKeyJTVHXVAHKCYSEA-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.61
Rot. Bonds8

About N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 76743488) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID76743488
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)cc2)cn1
InChIInChI=1S/C27H30FN3O4S/c1-18(19-3-10-23(28)11-4-19)30-27(32)21-5-12-24(13-6-21)31-36(33,34)25-14-7-20(8-15-25)22-9-16-26(35-2)29-17-22/h3-4,7-11,14-18,21,24,31H,5-6,12-13H2,1-2H3,(H,30,32)
InChIKeyJTVHXVAHKCYSEA-UHFFFAOYSA-N
XLogP4.61
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (CID 76743488) is N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is COc1ccc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)NC(C)c4ccc(F)cc4)CC3)cc2)cn1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is JTVHXVAHKCYSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-18(19-3-10-23(28)11-4-19)30-27(32)21-5-12-24(13-6-21)31-36(33,34)25-14-7-20(8-15-25)22-9-16-26(35-2)29-17-22/h3-4,7-11,14-18,21,24,31H,5-6,12-13H2,1-2H3,(H,30,32).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 76743488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).