N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide

C26H37FN4O3S — CID 10006329

IUPACN-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2ccnc2)(C2CCCCC2)CC1
InChIInChI=1S/C26H37FN4O3S/c1-2-35(33,34)29-24(18-21-8-10-23(27)11-9-21)25(32)31-15-12-26(13-16-31,19-30-17-14-28-20-30)22-6-4-3-5-7-22/h8-11,14,17,20,22,24,29H,2-7,12-13,15-16,18-19H2,1H3/t24-/m0/s1
InChIKeySAROTBYGUYXHPH-DEOSSOPVSA-N
MW504.67 g/mol
LogP3.76
Rot. Bonds9

About N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide

N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide (PubChem CID 10006329) has the molecular formula C26H37FN4O3S and a molecular weight of 504.67 g/mol. Its IUPAC name is N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide
PubChem CID10006329
Molecular FormulaC26H37FN4O3S
Molecular Weight504.67 g/mol
Exact Mass504.26
IUPAC NameN-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2ccnc2)(C2CCCCC2)CC1
InChIInChI=1S/C26H37FN4O3S/c1-2-35(33,34)29-24(18-21-8-10-23(27)11-9-21)25(32)31-15-12-26(13-16-31,19-30-17-14-28-20-30)22-6-4-3-5-7-22/h8-11,14,17,20,22,24,29H,2-7,12-13,15-16,18-19H2,1H3/t24-/m0/s1
InChIKeySAROTBYGUYXHPH-DEOSSOPVSA-N
XLogP3.76
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide?
The IUPAC name of N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide (CID 10006329) is N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2ccnc2)(C2CCCCC2)CC1.
What is the InChIKey of N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide?
The InChIKey is SAROTBYGUYXHPH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H37FN4O3S/c1-2-35(33,34)29-24(18-21-8-10-23(27)11-9-21)25(32)31-15-12-26(13-16-31,19-30-17-14-28-20-30)22-6-4-3-5-7-22/h8-11,14,17,20,22,24,29H,2-7,12-13,15-16,18-19H2,1H3/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide?
N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide has a molecular weight of 504.67 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-cyclohexyl-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide is sourced from PubChem (CID 10006329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).