1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea

C24H30F2N4O3S — CID 10206784

IUPAC1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)NC1CCN(c2cc(F)cc(F)c2)CC1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H30F2N4O3S/c1-28(21-9-13-30(14-10-21)34(32,33)23-5-3-2-4-6-23)24(31)27-20-7-11-29(12-8-20)22-16-18(25)15-19(26)17-22/h2-6,15-17,20-21H,7-14H2,1H3,(H,27,31)
InChIKeyHAFFKHDAOUJQBA-UHFFFAOYSA-N
MW492.59 g/mol
LogP3.43
Rot. Bonds5

About 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea

1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea (PubChem CID 10206784) has the molecular formula C24H30F2N4O3S and a molecular weight of 492.59 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea
PubChem CID10206784
Molecular FormulaC24H30F2N4O3S
Molecular Weight492.59 g/mol
Exact Mass492.20
IUPAC Name1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)NC1CCN(c2cc(F)cc(F)c2)CC1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H30F2N4O3S/c1-28(21-9-13-30(14-10-21)34(32,33)23-5-3-2-4-6-23)24(31)27-20-7-11-29(12-8-20)22-16-18(25)15-19(26)17-22/h2-6,15-17,20-21H,7-14H2,1H3,(H,27,31)
InChIKeyHAFFKHDAOUJQBA-UHFFFAOYSA-N
XLogP3.43
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-cyclopropylsulfonylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea
CID 10202250
3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea
CID 142868112
N-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylbenzamide
CID 3218818
N-[1-(benzenesulfonyl)piperidin-4-yl]butanamide
CID 61073647
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylbenzamide
CID 3218791
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
N-[1-(benzenesulfonyl)piperidin-4-yl]-2,5-dichlorobenzamide
CID 108561561
N-(1-benzylpiperidin-4-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 27673196
N-[1-(benzenesulfonyl)piperidin-4-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 108560006
N-cyclopropyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27664766
1-(benzenesulfonyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]piperidine-4-carboxamide
CID 55721130

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea?
The IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea (CID 10206784) is 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea?
The canonical SMILES for 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea is CN(C(=O)NC1CCN(c2cc(F)cc(F)c2)CC1)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea?
The InChIKey is HAFFKHDAOUJQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O3S/c1-28(21-9-13-30(14-10-21)34(32,33)23-5-3-2-4-6-23)24(31)27-20-7-11-29(12-8-20)22-16-18(25)15-19(26)17-22/h2-6,15-17,20-21H,7-14H2,1H3,(H,27,31).
What are the key properties of 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea?
1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea has a molecular weight of 492.59 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 10206784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).