1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea

C17H17ClN2O5S — CID 96518157

IUPAC1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea
SMILESC[C@@H](NC(=O)Nc1cccc(Cl)c1S(C)(=O)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17ClN2O5S/c1-10(11-6-7-14-15(8-11)25-9-24-14)19-17(21)20-13-5-3-4-12(18)16(13)26(2,22)23/h3-8,10H,9H2,1-2H3,(H2,19,20,21)/t10-/m1/s1
InChIKeyWTMOWEFBQHMPFD-SNVBAGLBSA-N
MW396.85 g/mol
LogP3.35
Rot. Bonds4

About 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea

1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea (PubChem CID 96518157) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea
PubChem CID96518157
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea
SMILESC[C@@H](NC(=O)Nc1cccc(Cl)c1S(C)(=O)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17ClN2O5S/c1-10(11-6-7-14-15(8-11)25-9-24-14)19-17(21)20-13-5-3-4-12(18)16(13)26(2,22)23/h3-8,10H,9H2,1-2H3,(H2,19,20,21)/t10-/m1/s1
InChIKeyWTMOWEFBQHMPFD-SNVBAGLBSA-N
XLogP3.35
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)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-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18143474
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(morpholin-4-ylmethyl)phenyl]urea
CID 55833777
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
CID 43106297
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
1-(3-chlorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 17182100
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55501426
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea?
The IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea (CID 96518157) is 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea is C[C@@H](NC(=O)Nc1cccc(Cl)c1S(C)(=O)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea?
The InChIKey is WTMOWEFBQHMPFD-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-10(11-6-7-14-15(8-11)25-9-24-14)19-17(21)20-13-5-3-4-12(18)16(13)26(2,22)23/h3-8,10H,9H2,1-2H3,(H2,19,20,21)/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea?
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea has a molecular weight of 396.85 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea is sourced from PubChem (CID 96518157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).