[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea

C18H20N2O3S — CID 46889858

IUPAC[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea
SMILESNC(=O)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C18H20N2O3S/c19-18(21)20-12-14-6-4-5-13-11-16(9-10-17(13)14)24(22,23)15-7-2-1-3-8-15/h1-3,7-11,14H,4-6,12H2,(H3,19,20,21)
InChIKeyGAHMIXAUEZAMRF-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.61
Rot. Bonds4

About [6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea

[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea (PubChem CID 46889858) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea.

Molecular Properties

Compound Name[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea
PubChem CID46889858
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea
SMILESNC(=O)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C18H20N2O3S/c19-18(21)20-12-14-6-4-5-13-11-16(9-10-17(13)14)24(22,23)15-7-2-1-3-8-15/h1-3,7-11,14H,4-6,12H2,(H3,19,20,21)
InChIKeyGAHMIXAUEZAMRF-UHFFFAOYSA-N
XLogP2.61
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Landipirdine
CID 46220503
1-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylmethanamine
CID 11515192
N-(6-benzenesulfonyl-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-guanidine
CID 11595360
N-[[(1R)-6-(benzenesulfonyl)-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]acetamide
CID 11682024
2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetamide
CID 46889328
2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-N-methylacetamide
CID 46889349
2-amino-N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]acetamide
CID 46889353
1-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N,N-dimethylmethanamine
CID 46889856
[(1R)-6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 46889890
[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 46889893
2-(dimethylamino)-N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]acetamide
CID 46890155
(R)-1-[6-(3-Fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl]-3-methyl-urea
CID 46890157

Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea?
The IUPAC name of [6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea (CID 46889858) is [6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea.
What is the SMILES notation for [6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea?
The canonical SMILES for [6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea is NC(=O)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of [6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea?
The InChIKey is GAHMIXAUEZAMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c19-18(21)20-12-14-6-4-5-13-11-16(9-10-17(13)14)24(22,23)15-7-2-1-3-8-15/h1-3,7-11,14H,4-6,12H2,(H3,19,20,21).
What are the key properties of [6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea?
[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea has a molecular weight of 344.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylurea is sourced from PubChem (CID 46889858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).