1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea

C21H25F2N3O3S — CID 86895952

IUPAC1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea
SMILESO=C(NCCCS(=O)(=O)Cc1ccccc1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H25F2N3O3S/c22-17-7-8-20(19(23)13-17)26-11-9-18(14-26)25-21(27)24-10-4-12-30(28,29)15-16-5-2-1-3-6-16/h1-3,5-8,13,18H,4,9-12,14-15H2,(H2,24,25,27)
InChIKeyABSSXAHBASNITK-UHFFFAOYSA-N
MW437.51 g/mol
LogP2.85
Rot. Bonds8

About 1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea

1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea (PubChem CID 86895952) has the molecular formula C21H25F2N3O3S and a molecular weight of 437.51 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea
PubChem CID86895952
Molecular FormulaC21H25F2N3O3S
Molecular Weight437.51 g/mol
Exact Mass437.16
IUPAC Name1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea
SMILESO=C(NCCCS(=O)(=O)Cc1ccccc1)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H25F2N3O3S/c22-17-7-8-20(19(23)13-17)26-11-9-18(14-26)25-21(27)24-10-4-12-30(28,29)15-16-5-2-1-3-6-16/h1-3,5-8,13,18H,4,9-12,14-15H2,(H2,24,25,27)
InChIKeyABSSXAHBASNITK-UHFFFAOYSA-N
XLogP2.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-methylphenyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 2975356
1-Benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696259
1-Benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126711724
1-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 652998
(4-Anilino-1,1-dioxidotetrahydro-3-thienyl)benzylamine
CID 2941432
1-(1,1-Dioxothiolan-3-yl)-3-(2-methylphenyl)urea
CID 2963355
1-(1,1-Dioxido-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea
CID 3666621
US10807988, Example SC_3291
CID 130201012
US10807988, Example SC_3290
CID 130201534
1-(m-tolyl)-3-(o-tolyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one 5,5-dioxide
CID 2947833
3-{[(benzylsulfonyl)amino]methyl}-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 16189496
3-{[(benzylsulfonyl)amino]methyl}-N-phenylpiperidine-1-carboxamide
CID 16189557

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea (CID 86895952) is 1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea is O=C(NCCCS(=O)(=O)Cc1ccccc1)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea?
The InChIKey is ABSSXAHBASNITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3S/c22-17-7-8-20(19(23)13-17)26-11-9-18(14-26)25-21(27)24-10-4-12-30(28,29)15-16-5-2-1-3-6-16/h1-3,5-8,13,18H,4,9-12,14-15H2,(H2,24,25,27).
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea?
1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea has a molecular weight of 437.51 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 86895952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).