1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea

C21H27FN4O3S — CID 146129121

IUPAC1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
SMILESCc1cc(C(C)NC(=O)Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc1F
InChIInChI=1S/C21H27FN4O3S/c1-15-13-17(7-8-20(15)22)16(2)23-21(27)24-18-5-4-6-19(14-18)30(28,29)26-11-9-25(3)10-12-26/h4-8,13-14,16H,9-12H2,1-3H3,(H2,23,24,27)
InChIKeyUDVXKNODTDEMJL-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.95
Rot. Bonds5

About 1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea

1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea (PubChem CID 146129121) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
PubChem CID146129121
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
SMILESCc1cc(C(C)NC(=O)Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc1F
InChIInChI=1S/C21H27FN4O3S/c1-15-13-17(7-8-20(15)22)16(2)23-21(27)24-18-5-4-6-19(14-18)30(28,29)26-11-9-25(3)10-12-26/h4-8,13-14,16H,9-12H2,1-3H3,(H2,23,24,27)
InChIKeyUDVXKNODTDEMJL-UHFFFAOYSA-N
XLogP2.95
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146146967
1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
CID 51944299
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
1-[1-(3-chlorophenyl)propyl]-3-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]urea
CID 146123845
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969032
2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969458
1-[2-methyl-2-(4-methylphenyl)propyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
CID 146123982
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
2-(2-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]cyclopropane-1-carboxamide
CID 60582319
6-methyl-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 60581974
(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
CID 119876376

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The IUPAC name of 1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea (CID 146129121) is 1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea.
What is the SMILES notation for 1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The canonical SMILES for 1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea is Cc1cc(C(C)NC(=O)Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc1F.
What is the InChIKey of 1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The InChIKey is UDVXKNODTDEMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-15-13-17(7-8-20(15)22)16(2)23-21(27)24-18-5-4-6-19(14-18)30(28,29)26-11-9-25(3)10-12-26/h4-8,13-14,16H,9-12H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea has a molecular weight of 434.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-3-methylphenyl)ethyl]-3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea is sourced from PubChem (CID 146129121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).