N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

C27H30FN3O4S — CID 58292159

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1cc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc2)ccn1
InChIInChI=1S/C27H30FN3O4S/c1-18(19-3-9-23(28)10-4-19)30-27(32)21-5-11-24(12-6-21)31-36(33,34)25-13-7-20(8-14-25)22-15-16-29-26(17-22)35-2/h3-4,7-10,13-18,21,24,31H,5-6,11-12H2,1-2H3,(H,30,32)/t18-,21?,24?/m1/s1
InChIKeyFBJAJCKOWUGWKZ-ZGYBWILLSA-N
MW511.62 g/mol
LogP4.61
Rot. Bonds8

About N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 58292159) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID58292159
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCOc1cc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc2)ccn1
InChIInChI=1S/C27H30FN3O4S/c1-18(19-3-9-23(28)10-4-19)30-27(32)21-5-11-24(12-6-21)31-36(33,34)25-13-7-20(8-14-25)22-15-16-29-26(17-22)35-2/h3-4,7-10,13-18,21,24,31H,5-6,11-12H2,1-2H3,(H,30,32)/t18-,21?,24?/m1/s1
InChIKeyFBJAJCKOWUGWKZ-ZGYBWILLSA-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-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (CID 58292159) is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is COc1cc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc2)ccn1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is FBJAJCKOWUGWKZ-ZGYBWILLSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-18(19-3-9-23(28)10-4-19)30-27(32)21-5-11-24(12-6-21)31-36(33,34)25-13-7-20(8-14-25)22-15-16-29-26(17-22)35-2/h3-4,7-10,13-18,21,24,31H,5-6,11-12H2,1-2H3,(H,30,32)/t18-,21?,24?/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-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-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 58292159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).