1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea

C21H28N4O3S — CID 47032078

IUPAC1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESO=C(NCCNS(=O)(=O)Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H28N4O3S/c26-21(22-13-14-23-29(27,28)17-18-7-3-1-4-8-18)24-19-9-11-20(12-10-19)25-15-5-2-6-16-25/h1,3-4,7-12,23H,2,5-6,13-17H2,(H2,22,24,26)
InChIKeyTUDXWSIVSSWLKS-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.92
Rot. Bonds8

About 1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea

1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 47032078) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea
PubChem CID47032078
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESO=C(NCCNS(=O)(=O)Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H28N4O3S/c26-21(22-13-14-23-29(27,28)17-18-7-3-1-4-8-18)24-19-9-11-20(12-10-19)25-15-5-2-6-16-25/h1,3-4,7-12,23H,2,5-6,13-17H2,(H2,22,24,26)
InChIKeyTUDXWSIVSSWLKS-UHFFFAOYSA-N
XLogP2.92
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108900783
3-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109019030
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
N-phenyl-3-(4-piperidin-1-ylanilino)propanamide
CID 109033849
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450
1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108988759
1-(cyclohexylmethyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108902937
N-phenyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109033848
2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
CID 63179912
2-(benzenesulfonyl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4596496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea (CID 47032078) is 1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea is O=C(NCCNS(=O)(=O)Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is TUDXWSIVSSWLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c26-21(22-13-14-23-29(27,28)17-18-7-3-1-4-8-18)24-19-9-11-20(12-10-19)25-15-5-2-6-16-25/h1,3-4,7-12,23H,2,5-6,13-17H2,(H2,22,24,26).
What are the key properties of 1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 416.55 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfonylamino)ethyl]-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 47032078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).