[1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C34H35FN4O5S — CID 15984594

IUPAC[1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C34H35FN4O5S/c35-30-11-5-7-13-32(30)45(42,43)36-24-25-14-16-27(17-15-25)37-33(40)20-23-39-21-18-28(19-22-39)44-34(41)38-31-12-6-4-10-29(31)26-8-2-1-3-9-26/h1-17,28,36H,18-24H2,(H,37,40)(H,38,41)
InChIKeyITWUCBYZWQBDHD-UHFFFAOYSA-N
MW630.74 g/mol
LogP6.01
Rot. Bonds11

About [1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 15984594) has the molecular formula C34H35FN4O5S and a molecular weight of 630.74 g/mol. Its IUPAC name is [1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID15984594
Molecular FormulaC34H35FN4O5S
Molecular Weight630.74 g/mol
Exact Mass630.23
IUPAC Name[1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C34H35FN4O5S/c35-30-11-5-7-13-32(30)45(42,43)36-24-25-14-16-27(17-15-25)37-33(40)20-23-39-21-18-28(19-22-39)44-34(41)38-31-12-6-4-10-29(31)26-8-2-1-3-9-26/h1-17,28,36H,18-24H2,(H,37,40)(H,38,41)
InChIKeyITWUCBYZWQBDHD-UHFFFAOYSA-N
XLogP6.01
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-oxo-3-[4-[(sulfonylamino)methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87136699
[1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11250610
1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine
CID 66756051
[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 145281920
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
[1-[3-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87444554
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336
methyl 2-[4-[[2-oxo-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]amino]phenyl]acetate
CID 66781823
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-phenylphenyl)propanamide
CID 24588851
8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline
CID 66756233
N-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(2-phenylanilino)propyl]piperidine-4-carboxamide
CID 55838548

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 15984594) is [1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CNS(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of [1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is ITWUCBYZWQBDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O5S/c35-30-11-5-7-13-32(30)45(42,43)36-24-25-14-16-27(17-15-25)37-33(40)20-23-39-21-18-28(19-22-39)44-34(41)38-31-12-6-4-10-29(31)26-8-2-1-3-9-26/h1-17,28,36H,18-24H2,(H,37,40)(H,38,41).
What are the key properties of [1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 630.74 g/mol, XLogP of 6.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 15984594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).