1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea

C22H28N2O3S — CID 60592691

IUPAC1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
SMILESCC(NC(=O)NCCCS(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H28N2O3S/c1-17(19-13-12-18-8-5-6-9-20(18)16-19)24-22(25)23-14-7-15-28(26,27)21-10-3-2-4-11-21/h2-4,10-13,16-17H,5-9,14-15H2,1H3,(H2,23,24,25)
InChIKeyIMJORZYEUANFGU-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.79
Rot. Bonds7

About 1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea

1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea (PubChem CID 60592691) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
PubChem CID60592691
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
SMILESCC(NC(=O)NCCCS(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H28N2O3S/c1-17(19-13-12-18-8-5-6-9-20(18)16-19)24-22(25)23-14-7-15-28(26,27)21-10-3-2-4-11-21/h2-4,10-13,16-17H,5-9,14-15H2,1H3,(H2,23,24,25)
InChIKeyIMJORZYEUANFGU-UHFFFAOYSA-N
XLogP3.79
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 110892252
1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea
CID 95156784
4-(benzenesulfonylmethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 55756465
1-[2-(2-chlorophenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108900234
1-[3-(4-methylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108881273
1-[2-(3-chlorophenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108901376
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzenesulfonamide
CID 127131113
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
2-[benzenesulfonyl(methyl)amino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133186045
1-[(4-bromophenyl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108899407
N-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
CID 9395259
1-[(2-ethylphenoxy)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108893248

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea (CID 60592691) is 1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea is CC(NC(=O)NCCCS(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea?
The InChIKey is IMJORZYEUANFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-17(19-13-12-18-8-5-6-9-20(18)16-19)24-22(25)23-14-7-15-28(26,27)21-10-3-2-4-11-21/h2-4,10-13,16-17H,5-9,14-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea?
1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea has a molecular weight of 400.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea is sourced from PubChem (CID 60592691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).