N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide

C27H26FN3O3S — CID 25152126

IUPACN-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide
SMILESCc1ccc(NS(=O)(=O)Cc2cccc(F)c2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H26FN3O3S/c1-19-5-10-25(30-35(33,34)18-21-3-2-4-24(28)15-21)16-26(19)27(32)31-13-11-23(12-14-31)22-8-6-20(17-29)7-9-22/h2-10,15-16,23,30H,11-14,18H2,1H3
InChIKeyBQZJYTYRAJWOTM-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.97
Rot. Bonds6

About N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide

N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide (PubChem CID 25152126) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide
PubChem CID25152126
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC NameN-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide
SMILESCc1ccc(NS(=O)(=O)Cc2cccc(F)c2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H26FN3O3S/c1-19-5-10-25(30-35(33,34)18-21-3-2-4-24(28)15-21)16-26(19)27(32)31-13-11-23(12-14-31)22-8-6-20(17-29)7-9-22/h2-10,15-16,23,30H,11-14,18H2,1H3
InChIKeyBQZJYTYRAJWOTM-UHFFFAOYSA-N
XLogP4.97
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide (CID 25152126) is N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide is Cc1ccc(NS(=O)(=O)Cc2cccc(F)c2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide?
The InChIKey is BQZJYTYRAJWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-19-5-10-25(30-35(33,34)18-21-3-2-4-24(28)15-21)16-26(19)27(32)31-13-11-23(12-14-31)22-8-6-20(17-29)7-9-22/h2-10,15-16,23,30H,11-14,18H2,1H3.
What are the key properties of N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide?
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide has a molecular weight of 491.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 25152126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).