1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea

C24H26N4O6S2 — CID 24963322

IUPAC1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCc2ccc(CNC(=O)NS(=O)(=O)c3cccc(C)c3)cc2)c1
InChIInChI=1S/C24H26N4O6S2/c1-17-5-3-7-21(13-17)35(31,32)27-23(29)25-15-19-9-11-20(12-10-19)16-26-24(30)28-36(33,34)22-8-4-6-18(2)14-22/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyIOMUQUARDGBTGZ-UHFFFAOYSA-N
MW530.63 g/mol
LogP2.68
Rot. Bonds8

About 1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea

1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea (PubChem CID 24963322) has the molecular formula C24H26N4O6S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea
PubChem CID24963322
Molecular FormulaC24H26N4O6S2
Molecular Weight530.63 g/mol
Exact Mass530.13
IUPAC Name1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea
SMILESCc1cccc(S(=O)(=O)NC(=O)NCc2ccc(CNC(=O)NS(=O)(=O)c3cccc(C)c3)cc2)c1
InChIInChI=1S/C24H26N4O6S2/c1-17-5-3-7-21(13-17)35(31,32)27-23(29)25-15-19-9-11-20(12-10-19)16-26-24(30)28-36(33,34)22-8-4-6-18(2)14-22/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyIOMUQUARDGBTGZ-UHFFFAOYSA-N
XLogP2.68
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea?
The IUPAC name of 1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea (CID 24963322) is 1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea is Cc1cccc(S(=O)(=O)NC(=O)NCc2ccc(CNC(=O)NS(=O)(=O)c3cccc(C)c3)cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea?
The InChIKey is IOMUQUARDGBTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S2/c1-17-5-3-7-21(13-17)35(31,32)27-23(29)25-15-19-9-11-20(12-10-19)16-26-24(30)28-36(33,34)22-8-4-6-18(2)14-22/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea?
1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea has a molecular weight of 530.63 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfonyl-3-[[4-[[(3-methylphenyl)sulfonylcarbamoylamino]methyl]phenyl]methyl]urea is sourced from PubChem (CID 24963322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).