1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea

C20H26N4O4S — CID 100746610

IUPAC1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H26N4O4S/c1-15-7-8-17(22-20(25)21-16-5-4-6-18(13-16)28-3)14-19(15)29(26,27)24-11-9-23(2)10-12-24/h4-8,13-14H,9-12H2,1-3H3,(H2,21,22,25)
InChIKeyCZNZTMHFUVXTAH-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.58
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea

1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea (PubChem CID 100746610) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
PubChem CID100746610
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H26N4O4S/c1-15-7-8-17(22-20(25)21-16-5-4-6-18(13-16)28-3)14-19(15)29(26,27)24-11-9-23(2)10-12-24/h4-8,13-14H,9-12H2,1-3H3,(H2,21,22,25)
InChIKeyCZNZTMHFUVXTAH-UHFFFAOYSA-N
XLogP2.58
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]acetamide
CID 55365640
2,2-dimethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 56921230
1-(3-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
3-fluoro-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 56922332
3-(3-methoxyphenyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 34367905
4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8659772
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
1-(3-methoxyphenyl)-3-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]urea
CID 170861674
N-(3,4-dimethylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99966830
N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100705854
5-bromo-2-chloro-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 100537160
2-methyl-5-(4-methylpiperazin-1-yl)sulfonyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 99968936

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea (CID 100746610) is 1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea is COc1cccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The InChIKey is CZNZTMHFUVXTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-15-7-8-17(22-20(25)21-16-5-4-6-18(13-16)28-3)14-19(15)29(26,27)24-11-9-23(2)10-12-24/h4-8,13-14H,9-12H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea has a molecular weight of 418.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea is sourced from PubChem (CID 100746610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).