1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea

C15H23N3O3S — CID 110667441

IUPAC1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea
SMILESCC(C)(C)NC(=O)NC1CCN(S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)17-14(19)16-12-9-10-18(22(4,20)21)13-8-6-5-7-11(12)13/h5-8,12H,9-10H2,1-4H3,(H2,16,17,19)
InChIKeyBWFOGUNEMWKACB-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.00
Rot. Bonds2

About 1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea

1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea (PubChem CID 110667441) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea
PubChem CID110667441
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea
SMILESCC(C)(C)NC(=O)NC1CCN(S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)17-14(19)16-12-9-10-18(22(4,20)21)13-8-6-5-7-11(12)13/h5-8,12H,9-10H2,1-4H3,(H2,16,17,19)
InChIKeyBWFOGUNEMWKACB-UHFFFAOYSA-N
XLogP2.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)acetamide
CID 110603917
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)cyclopropanecarboxamide
CID 110424127
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)cyclohexanecarboxamide
CID 110424130
2-chloro-6-fluoro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzamide
CID 110603939
1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine
CID 110612322
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide
CID 110424253
3,5-dimethyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)-1,2-oxazole-4-sulfonamide
CID 110424242
(2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125042920
1-tert-butyl-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 61367022
4-amino-N-tert-butyl-3,4-dihydro-2H-quinoline-1-sulfonamide
CID 114803176
(2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94023409

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea?
The IUPAC name of 1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea (CID 110667441) is 1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea is CC(C)(C)NC(=O)NC1CCN(S(C)(=O)=O)c2ccccc21.
What is the InChIKey of 1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea?
The InChIKey is BWFOGUNEMWKACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)17-14(19)16-12-9-10-18(22(4,20)21)13-8-6-5-7-11(12)13/h5-8,12H,9-10H2,1-4H3,(H2,16,17,19).
What are the key properties of 1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea?
1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea has a molecular weight of 325.43 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea is sourced from PubChem (CID 110667441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).