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

C18H21ClN4O3S — CID 1015636

IUPAC1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-22-9-11-23(12-10-22)27(25,26)17-7-5-15(6-8-17)20-18(24)21-16-4-2-3-14(19)13-16/h2-8,13H,9-12H2,1H3,(H2,20,21,24)
InChIKeyIEFLQJYSYFXCQH-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.92
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea (PubChem CID 1015636) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
PubChem CID1015636
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-22-9-11-23(12-10-22)27(25,26)17-7-5-15(6-8-17)20-18(24)21-16-4-2-3-14(19)13-16/h2-8,13H,9-12H2,1H3,(H2,20,21,24)
InChIKeyIEFLQJYSYFXCQH-UHFFFAOYSA-N
XLogP2.92
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea (CID 1015636) is 1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea is CN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The InChIKey is IEFLQJYSYFXCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-22-9-11-23(12-10-22)27(25,26)17-7-5-15(6-8-17)20-18(24)21-16-4-2-3-14(19)13-16/h2-8,13H,9-12H2,1H3,(H2,20,21,24).
What are the key properties of 1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea has a molecular weight of 408.91 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea is sourced from PubChem (CID 1015636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).