1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea

C13H19ClFN3O3S — CID 113070206

IUPAC1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C13H19ClFN3O3S/c1-9(2)17-13(19)16-6-7-18(22(3,20)21)10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H2,16,17,19)
InChIKeyFWWWLZIQIQNLOS-UHFFFAOYSA-N
MW351.83 g/mol
LogP1.95
Rot. Bonds6

About 1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea

1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea (PubChem CID 113070206) has the molecular formula C13H19ClFN3O3S and a molecular weight of 351.83 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
PubChem CID113070206
Molecular FormulaC13H19ClFN3O3S
Molecular Weight351.83 g/mol
Exact Mass351.08
IUPAC Name1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C13H19ClFN3O3S/c1-9(2)17-13(19)16-6-7-18(22(3,20)21)10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H2,16,17,19)
InChIKeyFWWWLZIQIQNLOS-UHFFFAOYSA-N
XLogP1.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113060111
ethyl N-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]carbamate
CID 113070202
1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113072449
1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea
CID 113071711
1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113072346
1-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113069707
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100695006
1-[2-(4-ethoxy-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113070637
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100666732
1-[2-[2-(2,4-dichlorophenyl)ethyl-methylsulfonylamino]ethyl]-3-propan-2-ylurea
CID 113068413
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113144169
N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
CID 113072464

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea (CID 113070206) is 1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCN(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
The InChIKey is FWWWLZIQIQNLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O3S/c1-9(2)17-13(19)16-6-7-18(22(3,20)21)10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea has a molecular weight of 351.83 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 113070206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).