1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea

C21H27Cl2N3O3S — CID 142102028

IUPAC1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)NC(CS(=O)(=O)CCl)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C21H27Cl2N3O3S/c1-4-26(5-2)18-10-11-19(15(3)12-18)24-21(27)25-20(13-30(28,29)14-22)16-6-8-17(23)9-7-16/h6-12,20H,4-5,13-14H2,1-3H3,(H2,24,25,27)
InChIKeyMOHCZPLZFBITNO-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.97
Rot. Bonds9

About 1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea

1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea (PubChem CID 142102028) has the molecular formula C21H27Cl2N3O3S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea.

Molecular Properties

Compound Name1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
PubChem CID142102028
Molecular FormulaC21H27Cl2N3O3S
Molecular Weight472.44 g/mol
Exact Mass471.12
IUPAC Name1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)NC(CS(=O)(=O)CCl)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C21H27Cl2N3O3S/c1-4-26(5-2)18-10-11-19(15(3)12-18)24-21(27)25-20(13-30(28,29)14-22)16-6-8-17(23)9-7-16/h6-12,20H,4-5,13-14H2,1-3H3,(H2,24,25,27)
InChIKeyMOHCZPLZFBITNO-UHFFFAOYSA-N
XLogP4.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108868696
[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955870
S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate
CID 142101897
1-[1-(4-chlorophenyl)propyl]-3-(2,4-dimethylphenyl)urea
CID 17181991
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108955230
2-(4-chlorophenyl)sulfanyl-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 1298372
N-[4-(diethylamino)-2-methylphenyl]-4-propan-2-ylbenzamide
CID 959434
1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108866430
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590
1-(5-bromofuran-2-yl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108873063
(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide
CID 22690785

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea?
The IUPAC name of 1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea (CID 142102028) is 1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea.
What is the SMILES notation for 1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea?
The canonical SMILES for 1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea is CCN(CC)c1ccc(NC(=O)NC(CS(=O)(=O)CCl)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea?
The InChIKey is MOHCZPLZFBITNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O3S/c1-4-26(5-2)18-10-11-19(15(3)12-18)24-21(27)25-20(13-30(28,29)14-22)16-6-8-17(23)9-7-16/h6-12,20H,4-5,13-14H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea?
1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea has a molecular weight of 472.44 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea is sourced from PubChem (CID 142102028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).