1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea

C20H27N3O3S — CID 113069597

IUPAC1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea
SMILESCC(C)(C)c1ccccc1N(CCNC(=O)Nc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C20H27N3O3S/c1-20(2,3)17-12-8-9-13-18(17)23(27(4,25)26)15-14-21-19(24)22-16-10-6-5-7-11-16/h5-13H,14-15H2,1-4H3,(H2,21,22,24)
InChIKeyXFNLZECZQXVZJL-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.57
Rot. Bonds6

About 1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea

1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea (PubChem CID 113069597) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea
PubChem CID113069597
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea
SMILESCC(C)(C)c1ccccc1N(CCNC(=O)Nc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C20H27N3O3S/c1-20(2,3)17-12-8-9-13-18(17)23(27(4,25)26)15-14-21-19(24)22-16-10-6-5-7-11-16/h5-13H,14-15H2,1-4H3,(H2,21,22,24)
InChIKeyXFNLZECZQXVZJL-UHFFFAOYSA-N
XLogP3.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-methyl-N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113068572
1-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113069700
N-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-2,2-dimethylpropanamide
CID 113069583
1-[2-(N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113068475
1-[2-(N-methylsulfonyl-2-propan-2-yloxyanilino)ethyl]-3-phenylurea
CID 113070721
methyl 2-[methylsulfonyl-[2-(phenylcarbamoylamino)ethyl]amino]benzoate
CID 113071161
N-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]cyclopropanecarboxamide
CID 113069578
N-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]cyclohexanecarboxamide
CID 113069581
N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide
CID 113143293
1-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113069900
2-(2-tert-butyl-N-methylsulfonylanilino)-N-prop-2-enylacetamide
CID 113154543
tert-butyl N-[2-[N-methylsulfonyl-2-(trifluoromethyl)anilino]ethyl]carbamate
CID 113070895

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea?
The IUPAC name of 1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea (CID 113069597) is 1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea is CC(C)(C)c1ccccc1N(CCNC(=O)Nc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea?
The InChIKey is XFNLZECZQXVZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-20(2,3)17-12-8-9-13-18(17)23(27(4,25)26)15-14-21-19(24)22-16-10-6-5-7-11-16/h5-13H,14-15H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea?
1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea has a molecular weight of 389.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea is sourced from PubChem (CID 113069597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).