4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide

C56H57FN6O7S2 — CID 87720737

IUPAC4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)cc1.N#Cc1ccc(C2CCN(C(=O)c3cc(NS(=O)(=O)Cc4ccccc4)ccc3F)CC2)cc1
InChIInChI=1S/C30H33N3O4S.C26H24FN3O3S/c1-3-4-19-37-27-11-13-28(14-12-27)38(35,36)32-26-10-5-22(2)29(20-26)30(34)33-17-15-25(16-18-33)24-8-6-23(21-31)7-9-24;27-25-11-10-23(29-34(32,33)18-20-4-2-1-3-5-20)16-24(25)26(31)30-14-12-22(13-15-30)21-8-6-19(17-28)7-9-21/h5-14,20,25,32H,3-4,15-19H2,1-2H3;1-11,16,22,29H,12-15,18H2
InChIKeyNVSZUTDXQCCYMI-UHFFFAOYSA-N
MW1009.24 g/mol
LogP10.53
Rot. Bonds15

About 4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide

4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 87720737) has the molecular formula C56H57FN6O7S2 and a molecular weight of 1009.24 g/mol. Its IUPAC name is 4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide
PubChem CID87720737
Molecular FormulaC56H57FN6O7S2
Molecular Weight1009.24 g/mol
Exact Mass1008.37
IUPAC Name4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)cc1.N#Cc1ccc(C2CCN(C(=O)c3cc(NS(=O)(=O)Cc4ccccc4)ccc3F)CC2)cc1
InChIInChI=1S/C30H33N3O4S.C26H24FN3O3S/c1-3-4-19-37-27-11-13-28(14-12-27)38(35,36)32-26-10-5-22(2)29(20-26)30(34)33-17-15-25(16-18-33)24-8-6-23(21-31)7-9-24;27-25-11-10-23(29-34(32,33)18-20-4-2-1-3-5-20)16-24(25)26(31)30-14-12-22(13-15-30)21-8-6-19(17-28)7-9-21/h5-14,20,25,32H,3-4,15-19H2,1-2H3;1-11,16,22,29H,12-15,18H2
InChIKeyNVSZUTDXQCCYMI-UHFFFAOYSA-N
XLogP10.53
TPSA189.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.24
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide
CID 25152126
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-2-methoxybenzenesulfonamide
CID 25152522
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 25153362
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]pentane-2-sulfonamide
CID 25152125
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989
2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate
CID 24988178
1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 25132035
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 68943849
N-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 118582208
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
4-cyano-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 8501259
4-cyano-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071541

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of 4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide (CID 87720737) is 4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for 4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for 4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide is CCCCOc1ccc(S(=O)(=O)Nc2ccc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)cc1.N#Cc1ccc(C2CCN(C(=O)c3cc(NS(=O)(=O)Cc4ccccc4)ccc3F)CC2)cc1.
What is the InChIKey of 4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is NVSZUTDXQCCYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S.C26H24FN3O3S/c1-3-4-19-37-27-11-13-28(14-12-27)38(35,36)32-26-10-5-22(2)29(20-26)30(34)33-17-15-25(16-18-33)24-8-6-23(21-31)7-9-24;27-25-11-10-23(29-34(32,33)18-20-4-2-1-3-5-20)16-24(25)26(31)30-14-12-22(13-15-30)21-8-6-19(17-28)7-9-21/h5-14,20,25,32H,3-4,15-19H2,1-2H3;1-11,16,22,29H,12-15,18H2.
What are the key properties of 4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide?
4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 1009.24 g/mol, XLogP of 10.53, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]benzenesulfonamide;N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-fluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 87720737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).