3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C26H35ClFN5O3S — CID 11642491

IUPAC3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(NS(C)(=O)=O)cc3C2)CC1
InChIInChI=1S/C26H35ClFN5O3S/c1-31-12-14-32(15-13-31)10-3-11-33(26(34)29-21-7-9-25(28)24(27)18-21)23-8-5-19-4-6-22(16-20(19)17-23)30-37(2,35)36/h4,6-7,9,16,18,23,30H,3,5,8,10-15,17H2,1-2H3,(H,29,34)
InChIKeyYTYIMMOQOXMONI-UHFFFAOYSA-N
MW552.12 g/mol
LogP3.88
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11642491) has the molecular formula C26H35ClFN5O3S and a molecular weight of 552.12 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID11642491
Molecular FormulaC26H35ClFN5O3S
Molecular Weight552.12 g/mol
Exact Mass551.21
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(NS(C)(=O)=O)cc3C2)CC1
InChIInChI=1S/C26H35ClFN5O3S/c1-31-12-14-32(15-13-31)10-3-11-33(26(34)29-21-7-9-25(28)24(27)18-21)23-8-5-19-4-6-22(16-20(19)17-23)30-37(2,35)36/h4,6-7,9,16,18,23,30H,3,5,8,10-15,17H2,1-2H3,(H,29,34)
InChIKeyYTYIMMOQOXMONI-UHFFFAOYSA-N
XLogP3.88
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.12
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11642491) is 3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(NS(C)(=O)=O)cc3C2)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is YTYIMMOQOXMONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClFN5O3S/c1-31-12-14-32(15-13-31)10-3-11-33(26(34)29-21-7-9-25(28)24(27)18-21)23-8-5-19-4-6-22(16-20(19)17-23)30-37(2,35)36/h4,6-7,9,16,18,23,30H,3,5,8,10-15,17H2,1-2H3,(H,29,34).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 552.12 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[7-(methanesulfonamido)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11642491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).