(4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid

C56H64FN5O8S2 — CID 87564442

IUPAC(4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid
SMILESCCCc1ccc(S(=O)(=O)N(c2ccccc2)C2CCN(C(=O)O)CC2)cc1.O=C(O)N1CC[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H38FN3O4S.C21H26N2O4S/c36-30-18-20-34(21-19-30)44(42,43)39(31-15-8-3-9-16-31)33-22-24-38(35(40)41)32(25-33)17-10-23-37(26-28-11-4-1-5-12-28)27-29-13-6-2-7-14-29;1-2-6-17-9-11-20(12-10-17)28(26,27)23(18-7-4-3-5-8-18)19-13-15-22(16-14-19)21(24)25/h1-9,11-16,18-21,32-33H,10,17,22-27H2,(H,40,41);3-5,7-12,19H,2,6,13-16H2,1H3,(H,24,25)/t32?,33-;/m0./s1
InChIKeyXBBLRTHTFYLOIP-FOZSKFRZSA-N
MW1018.29 g/mol
LogP10.99
Rot. Bonds18

About (4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid

(4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid (PubChem CID 87564442) has the molecular formula C56H64FN5O8S2 and a molecular weight of 1018.29 g/mol. Its IUPAC name is (4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid
PubChem CID87564442
Molecular FormulaC56H64FN5O8S2
Molecular Weight1018.29 g/mol
Exact Mass1017.42
IUPAC Name(4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid
SMILESCCCc1ccc(S(=O)(=O)N(c2ccccc2)C2CCN(C(=O)O)CC2)cc1.O=C(O)N1CC[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H38FN3O4S.C21H26N2O4S/c36-30-18-20-34(21-19-30)44(42,43)39(31-15-8-3-9-16-31)33-22-24-38(35(40)41)32(25-33)17-10-23-37(26-28-11-4-1-5-12-28)27-29-13-6-2-7-14-29;1-2-6-17-9-11-20(12-10-17)28(26,27)23(18-7-4-3-5-8-18)19-13-15-22(16-14-19)21(24)25/h1-9,11-16,18-21,32-33H,10,17,22-27H2,(H,40,41);3-5,7-12,19H,2,6,13-16H2,1H3,(H,24,25)/t32?,33-;/m0./s1
InChIKeyXBBLRTHTFYLOIP-FOZSKFRZSA-N
XLogP10.99
TPSA159.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.29
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid with MolForge

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Related Compounds

[(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate
CID 59578139
(2S)-2-[3-(dibenzylamino)propyl]-4-(3-fluoroanilino)piperidine-1-carboxylic acid
CID 68737080
4-fluoro-N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-N-phenylbenzenesulfonamide
CID 46055350
4-fluoro-N-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 42858562
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylacetyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 42880687
N-benzyl-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-propylbenzenesulfonamide
CID 51353457
N-(1-benzylpiperidin-4-yl)-N,4-diphenylbenzenesulfonamide
CID 10184484
4-(4-propylphenyl)piperidine-1-carboxylic acid
CID 90967974
N-benzyl-N-(2-piperidin-1-ylethyl)-4-propylbenzenesulfonamide
CID 51353133
N-benzyl-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 3779168
[5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4270423
2-[cyclopropyl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylsulfanylacetyl)piperidin-4-yl]acetamide
CID 46108351

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid?
The IUPAC name of (4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid (CID 87564442) is (4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid.
What is the SMILES notation for (4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid?
The canonical SMILES for (4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid is CCCc1ccc(S(=O)(=O)N(c2ccccc2)C2CCN(C(=O)O)CC2)cc1.O=C(O)N1CC[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1CCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid?
The InChIKey is XBBLRTHTFYLOIP-FOZSKFRZSA-N. The full InChI is InChI=1S/C35H38FN3O4S.C21H26N2O4S/c36-30-18-20-34(21-19-30)44(42,43)39(31-15-8-3-9-16-31)33-22-24-38(35(40)41)32(25-33)17-10-23-37(26-28-11-4-1-5-12-28)27-29-13-6-2-7-14-29;1-2-6-17-9-11-20(12-10-17)28(26,27)23(18-7-4-3-5-8-18)19-13-15-22(16-14-19)21(24)25/h1-9,11-16,18-21,32-33H,10,17,22-27H2,(H,40,41);3-5,7-12,19H,2,6,13-16H2,1H3,(H,24,25)/t32?,33-;/m0./s1.
What are the key properties of (4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid?
(4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid has a molecular weight of 1018.29 g/mol, XLogP of 10.99, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[3-(dibenzylamino)propyl]-4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylic acid;4-(N-(4-propylphenyl)sulfonylanilino)piperidine-1-carboxylic acid is sourced from PubChem (CID 87564442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).