N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide

C26H38FN5O3S — CID 22185342

IUPACN-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C26H38FN5O3S/c1-20(2)36(34,35)30-24(16-21-8-10-23(27)11-9-21)25(33)31-14-12-26(13-15-31,17-32-19-28-18-29-32)22-6-4-3-5-7-22/h8-11,18-20,22,24,30H,3-7,12-17H2,1-2H3
InChIKeyGSXXAOVHOYTYCM-UHFFFAOYSA-N
MW519.69 g/mol
LogP3.55
Rot. Bonds9

About N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide

N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide (PubChem CID 22185342) has the molecular formula C26H38FN5O3S and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide
PubChem CID22185342
Molecular FormulaC26H38FN5O3S
Molecular Weight519.69 g/mol
Exact Mass519.27
IUPAC NameN-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIInChI=1S/C26H38FN5O3S/c1-20(2)36(34,35)30-24(16-21-8-10-23(27)11-9-21)25(33)31-14-12-26(13-15-31,17-32-19-28-18-29-32)22-6-4-3-5-7-22/h8-11,18-20,22,24,30H,3-7,12-17H2,1-2H3
InChIKeyGSXXAOVHOYTYCM-UHFFFAOYSA-N
XLogP3.55
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide?
The IUPAC name of N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide (CID 22185342) is N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide?
The canonical SMILES for N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.
What is the InChIKey of N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide?
The InChIKey is GSXXAOVHOYTYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN5O3S/c1-20(2)36(34,35)30-24(16-21-8-10-23(27)11-9-21)25(33)31-14-12-26(13-15-31,17-32-19-28-18-29-32)22-6-4-3-5-7-22/h8-11,18-20,22,24,30H,3-7,12-17H2,1-2H3.
What are the key properties of N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide?
N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide has a molecular weight of 519.69 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 22185342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).