1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea

C26H24N4O4S — CID 54539781

IUPAC1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea
SMILESCNC(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)Nc3ccc4cc(C)ccc4c3)c2)c1
InChIInChI=1S/C26H24N4O4S/c1-17-9-10-19-14-22(12-11-18(19)13-17)30-26(32)29-21-6-4-8-24(16-21)35(33,34)23-7-3-5-20(15-23)28-25(31)27-2/h3-16H,1-2H3,(H2,27,28,31)(H2,29,30,32)
InChIKeyZCIGSJPZXYYBPN-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.38
Rot. Bonds5

About 1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea

1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea (PubChem CID 54539781) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea
PubChem CID54539781
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea
SMILESCNC(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)Nc3ccc4cc(C)ccc4c3)c2)c1
InChIInChI=1S/C26H24N4O4S/c1-17-9-10-19-14-22(12-11-18(19)13-17)30-26(32)29-21-6-4-8-24(16-21)35(33,34)23-7-3-5-20(15-23)28-25(31)27-2/h3-16H,1-2H3,(H2,27,28,31)(H2,29,30,32)
InChIKeyZCIGSJPZXYYBPN-UHFFFAOYSA-N
XLogP5.38
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-naphthalen-2-ylurea
CID 3454681
N-[3-(naphthalen-2-ylcarbamoylsulfamoyl)phenyl]acetamide
CID 139878374
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea
CID 175922236
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
CID 108885439
[3-(methylcarbamoylamino)phenyl] N-(4-methylphenyl)carbamate
CID 134123027
1-fluoro-3-methylbenzene;1-methyl-3-(4-methylphenyl)urea
CID 143402372
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
1-[3-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)urea
CID 70667544
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea?
The IUPAC name of 1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea (CID 54539781) is 1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea.
What is the SMILES notation for 1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea?
The canonical SMILES for 1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea is CNC(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)Nc3ccc4cc(C)ccc4c3)c2)c1.
What is the InChIKey of 1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea?
The InChIKey is ZCIGSJPZXYYBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-17-9-10-19-14-22(12-11-18(19)13-17)30-26(32)29-21-6-4-8-24(16-21)35(33,34)23-7-3-5-20(15-23)28-25(31)27-2/h3-16H,1-2H3,(H2,27,28,31)(H2,29,30,32).
What are the key properties of 1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea?
1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea has a molecular weight of 488.57 g/mol, XLogP of 5.38, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[3-[(6-methylnaphthalen-2-yl)carbamoylamino]phenyl]sulfonylphenyl]urea is sourced from PubChem (CID 54539781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).