1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea

C18H21ClN2O3S — CID 55739951

IUPAC1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCS(=O)(=O)Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2O3S/c1-14-8-9-16(12-17(14)19)21-18(22)20-10-5-11-25(23,24)13-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,20,21,22)
InChIKeySLHGDOPAOHBJCK-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.78
Rot. Bonds7

About 1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea

1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea (PubChem CID 55739951) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea
PubChem CID55739951
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCS(=O)(=O)Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2O3S/c1-14-8-9-16(12-17(14)19)21-18(22)20-10-5-11-25(23,24)13-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,20,21,22)
InChIKeySLHGDOPAOHBJCK-UHFFFAOYSA-N
XLogP3.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
N-(3-benzylsulfonylpropyl)-2-methylbenzamide
CID 47055994
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 50822700
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
N-(3-benzylsulfonylpropyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55844001
1-[2-(2-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108900450
1-(3-chloro-4-methylphenyl)-3-[2-(2-ethoxyphenyl)ethyl]urea
CID 5221281
N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108965837
1-[2-(4-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108902232

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea (CID 55739951) is 1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)NCCCS(=O)(=O)Cc2ccccc2)cc1Cl.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is SLHGDOPAOHBJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-14-8-9-16(12-17(14)19)21-18(22)20-10-5-11-25(23,24)13-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea?
1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 380.90 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 55739951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).