1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid

C35H44N4O5S — CID 139986504

IUPAC1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C35H44N4O5S/c1-27-8-12-31(13-9-27)36-35(42)39(32-6-3-2-4-7-32)21-5-20-37-22-16-29(17-23-37)26-28-10-14-33(15-11-28)45(43,44)38-24-18-30(19-25-38)34(40)41/h2-4,6-15,29-30H,5,16-26H2,1H3,(H,36,42)(H,40,41)
InChIKeyQSZSLHVKMNWJDJ-UHFFFAOYSA-N
MW632.83 g/mol
LogP5.86
Rot. Bonds11

About 1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid

1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 139986504) has the molecular formula C35H44N4O5S and a molecular weight of 632.83 g/mol. Its IUPAC name is 1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID139986504
Molecular FormulaC35H44N4O5S
Molecular Weight632.83 g/mol
Exact Mass632.30
IUPAC Name1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C35H44N4O5S/c1-27-8-12-31(13-9-27)36-35(42)39(32-6-3-2-4-7-32)21-5-20-37-22-16-29(17-23-37)26-28-10-14-33(15-11-28)45(43,44)38-24-18-30(19-25-38)34(40)41/h2-4,6-15,29-30H,5,16-26H2,1H3,(H,36,42)(H,40,41)
InChIKeyQSZSLHVKMNWJDJ-UHFFFAOYSA-N
XLogP5.86
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

ethyl 1-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylazetidine-3-carboxylate
CID 139986517
3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
CID 139986549
1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea
CID 3008344
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride
CID 22676695
ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate
CID 139986525
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 18538908
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676663
N-(4-anilinophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 46652612
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-methylsulfonyl-N-phenylpiperidine-3-carboxamide
CID 3013680
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
CID 11417406
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 3342078
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid (CID 139986504) is 1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid is Cc1ccc(NC(=O)N(CCCN2CCC(Cc3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3)CC2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is QSZSLHVKMNWJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5S/c1-27-8-12-31(13-9-27)36-35(42)39(32-6-3-2-4-7-32)21-5-20-37-22-16-29(17-23-37)26-28-10-14-33(15-11-28)45(43,44)38-24-18-30(19-25-38)34(40)41/h2-4,6-15,29-30H,5,16-26H2,1H3,(H,36,42)(H,40,41).
What are the key properties of 1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid?
1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 632.83 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 139986504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).