1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea

C22H29N3O3S — CID 60592524

IUPAC1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea
SMILESO=C(NCCCS(=O)(=O)c1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3S/c26-22(23-14-7-17-29(27,28)21-10-5-2-6-11-21)24-20-12-15-25(16-13-20)18-19-8-3-1-4-9-19/h1-6,8-11,20H,7,12-18H2,(H2,23,24,26)
InChIKeyPWMKCJYUBYZEOQ-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.81
Rot. Bonds8

About 1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea

1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea (PubChem CID 60592524) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea
PubChem CID60592524
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea
SMILESO=C(NCCCS(=O)(=O)c1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3S/c26-22(23-14-7-17-29(27,28)21-10-5-2-6-11-21)24-20-12-15-25(16-13-20)18-19-8-3-1-4-9-19/h1-6,8-11,20H,7,12-18H2,(H2,23,24,26)
InChIKeyPWMKCJYUBYZEOQ-UHFFFAOYSA-N
XLogP2.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.81
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-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47065812
N-(1-benzylpiperidin-4-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 9165150
1-(1-benzylpiperidin-4-yl)-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 60602821
1-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 110892261
1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea
CID 36520658
1-(1-benzylpiperidin-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902615
1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886852
1-cyclopropyl-3-(4-phenylbutyl)urea
CID 108887631
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 945258
1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 136524530

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea (CID 60592524) is 1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea is O=C(NCCCS(=O)(=O)c1ccccc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea?
The InChIKey is PWMKCJYUBYZEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c26-22(23-14-7-17-29(27,28)21-10-5-2-6-11-21)24-20-12-15-25(16-13-20)18-19-8-3-1-4-9-19/h1-6,8-11,20H,7,12-18H2,(H2,23,24,26).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea?
1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea has a molecular weight of 415.56 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea is sourced from PubChem (CID 60592524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).