1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea

C19H19N3O3S — CID 97000980

IUPAC1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea
SMILESCS(=O)(=O)C[C@@H](NC(=O)Nc1cccc2cccnc12)c1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-26(24,25)13-17(14-7-3-2-4-8-14)22-19(23)21-16-11-5-9-15-10-6-12-20-18(15)16/h2-12,17H,13H2,1H3,(H2,21,22,23)/t17-/m1/s1
InChIKeyZZCLETMFAVUNFX-QGZVFWFLSA-N
MW369.45 g/mol
LogP3.14
Rot. Bonds5

About 1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea

1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea (PubChem CID 97000980) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea.

Molecular Properties

Compound Name1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea
PubChem CID97000980
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea
SMILESCS(=O)(=O)C[C@@H](NC(=O)Nc1cccc2cccnc12)c1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-26(24,25)13-17(14-7-3-2-4-8-14)22-19(23)21-16-11-5-9-15-10-6-12-20-18(15)16/h2-12,17H,13H2,1H3,(H2,21,22,23)/t17-/m1/s1
InChIKeyZZCLETMFAVUNFX-QGZVFWFLSA-N
XLogP3.14
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate
CID 95134563
ethyl (3R)-3-phenyl-3-(quinolin-8-ylcarbamoylamino)propanoate
CID 95288023
1-[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-3-quinolin-8-ylurea
CID 95285871
(2R,3S)-2,3-diphenyl-N-quinolin-8-ylbutanamide
CID 132555346
(2S)-3-methyl-2-(phenylcarbamoylamino)-N-quinolin-8-ylbutanamide
CID 9107572
1-(2-hydroxypropyl)-3-quinolin-8-ylurea
CID 47032842
1-propyl-3-quinolin-8-ylurea
CID 13078451
1-pyridin-2-yl-3-quinolin-8-ylurea
CID 110491789
2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid
CID 65219312
(3R)-3-methyl-4-phenyl-N-quinolin-8-ylbutanamide
CID 122231949
1-(8-hydroxyquinolin-7-yl)-3-[(1S)-1-phenylethyl]urea
CID 101117639
N'-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-N-quinolin-8-yloxamide
CID 71907555

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea?
The IUPAC name of 1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea (CID 97000980) is 1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea.
What is the SMILES notation for 1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea?
The canonical SMILES for 1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea is CS(=O)(=O)C[C@@H](NC(=O)Nc1cccc2cccnc12)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea?
The InChIKey is ZZCLETMFAVUNFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-26(24,25)13-17(14-7-3-2-4-8-14)22-19(23)21-16-11-5-9-15-10-6-12-20-18(15)16/h2-12,17H,13H2,1H3,(H2,21,22,23)/t17-/m1/s1.
What are the key properties of 1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea?
1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea has a molecular weight of 369.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-quinolin-8-ylurea is sourced from PubChem (CID 97000980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).