1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea

C23H32N4O3S — CID 146123982

IUPAC1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
SMILESCc1ccc(C(C)(C)CNC(=O)Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C23H32N4O3S/c1-18-8-10-19(11-9-18)23(2,3)17-24-22(28)25-20-6-5-7-21(16-20)31(29,30)27-14-12-26(4)13-15-27/h5-11,16H,12-15,17H2,1-4H3,(H2,24,25,28)
InChIKeyTWFWCMMYLGTXQT-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.03
Rot. Bonds6

About 1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea

1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea (PubChem CID 146123982) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
PubChem CID146123982
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
SMILESCc1ccc(C(C)(C)CNC(=O)Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C23H32N4O3S/c1-18-8-10-19(11-9-18)23(2,3)17-24-22(28)25-20-6-5-7-21(16-20)31(29,30)27-14-12-26(4)13-15-27/h5-11,16H,12-15,17H2,1-4H3,(H2,24,25,28)
InChIKeyTWFWCMMYLGTXQT-UHFFFAOYSA-N
XLogP3.03
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea with MolForge

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Related Compounds

2-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pentanamide
CID 119864454
(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
CID 119876376
2-cyano-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 168522127
1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
CID 146129121
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412
6-methyl-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 60581974
N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidine-3-carboxamide
CID 119864452
3-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]cyclopentane-1-carboxamide
CID 119864403
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 119946832
1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea
CID 134062778
4-hydroxy-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidine-2-carboxamide
CID 119864415
3-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119864405

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The IUPAC name of 1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea (CID 146123982) is 1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea.
What is the SMILES notation for 1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The canonical SMILES for 1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea is Cc1ccc(C(C)(C)CNC(=O)Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1.
What is the InChIKey of 1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The InChIKey is TWFWCMMYLGTXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-18-8-10-19(11-9-18)23(2,3)17-24-22(28)25-20-6-5-7-21(16-20)31(29,30)27-14-12-26(4)13-15-27/h5-11,16H,12-15,17H2,1-4H3,(H2,24,25,28).
What are the key properties of 1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea has a molecular weight of 444.60 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea is sourced from PubChem (CID 146123982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).