(E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide

C31H38FN3O2S — CID 25024423

IUPAC(E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
SMILESC[C@H](NS(=O)(=O)/C=C/c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C31H38FN3O2S/c1-23(25-12-4-2-5-13-25)34-38(36,37)20-19-30-29-18-9-8-14-26(21-24-11-10-15-27(32)22-24)31(29)35(33-30)28-16-6-3-7-17-28/h2,4-5,10-13,15,19-20,22-23,26,28,34H,3,6-9,14,16-18,21H2,1H3/b20-19+/t23-,26?/m0/s1
InChIKeyJWSWKEGXIIFZBC-AAEWGKPLSA-N
MW535.73 g/mol
LogP7.23
Rot. Bonds8

About (E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide

(E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide (PubChem CID 25024423) has the molecular formula C31H38FN3O2S and a molecular weight of 535.73 g/mol. Its IUPAC name is (E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
PubChem CID25024423
Molecular FormulaC31H38FN3O2S
Molecular Weight535.73 g/mol
Exact Mass535.27
IUPAC Name(E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
SMILESC[C@H](NS(=O)(=O)/C=C/c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C31H38FN3O2S/c1-23(25-12-4-2-5-13-25)34-38(36,37)20-19-30-29-18-9-8-14-26(21-24-11-10-15-27(32)22-24)31(29)35(33-30)28-16-6-3-7-17-28/h2,4-5,10-13,15,19-20,22-23,26,28,34H,3,6-9,14,16-18,21H2,1H3/b20-19+/t23-,26?/m0/s1
InChIKeyJWSWKEGXIIFZBC-AAEWGKPLSA-N
XLogP7.23
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
The IUPAC name of (E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide (CID 25024423) is (E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
The canonical SMILES for (E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide is C[C@H](NS(=O)(=O)/C=C/c1nn(C2CCCCC2)c2c1CCCCC2Cc1cccc(F)c1)c1ccccc1.
What is the InChIKey of (E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
The InChIKey is JWSWKEGXIIFZBC-AAEWGKPLSA-N. The full InChI is InChI=1S/C31H38FN3O2S/c1-23(25-12-4-2-5-13-25)34-38(36,37)20-19-30-29-18-9-8-14-26(21-24-11-10-15-27(32)22-24)31(29)35(33-30)28-16-6-3-7-17-28/h2,4-5,10-13,15,19-20,22-23,26,28,34H,3,6-9,14,16-18,21H2,1H3/b20-19+/t23-,26?/m0/s1.
What are the key properties of (E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
(E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide has a molecular weight of 535.73 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide is sourced from PubChem (CID 25024423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).