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

C26H34ClFN4O3S — CID 11656728

IUPAC3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(S(C)(=O)=O)cc3C2)CC1
InChIInChI=1S/C26H34ClFN4O3S/c1-30-12-14-31(15-13-30)10-3-11-32(26(33)29-21-6-9-25(28)24(27)18-21)22-7-4-19-5-8-23(36(2,34)35)17-20(19)16-22/h5-6,8-9,17-18,22H,3-4,7,10-16H2,1-2H3,(H,29,33)
InChIKeyMYEOJRGKSYQHCN-UHFFFAOYSA-N
MW537.10 g/mol
LogP3.91
Rot. Bonds7

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

3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea (PubChem CID 11656728) has the molecular formula C26H34ClFN4O3S and a molecular weight of 537.10 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea
PubChem CID11656728
Molecular FormulaC26H34ClFN4O3S
Molecular Weight537.10 g/mol
Exact Mass536.20
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea
SMILESCN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(S(C)(=O)=O)cc3C2)CC1
InChIInChI=1S/C26H34ClFN4O3S/c1-30-12-14-31(15-13-30)10-3-11-32(26(33)29-21-6-9-25(28)24(27)18-21)22-7-4-19-5-8-23(36(2,34)35)17-20(19)16-22/h5-6,8-9,17-18,22H,3-4,7,10-16H2,1-2H3,(H,29,33)
InChIKeyMYEOJRGKSYQHCN-UHFFFAOYSA-N
XLogP3.91
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.10
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea (CID 11656728) is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(S(C)(=O)=O)cc3C2)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
The InChIKey is MYEOJRGKSYQHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN4O3S/c1-30-12-14-31(15-13-30)10-3-11-32(26(33)29-21-6-9-25(28)24(27)18-21)22-7-4-19-5-8-23(36(2,34)35)17-20(19)16-22/h5-6,8-9,17-18,22H,3-4,7,10-16H2,1-2H3,(H,29,33).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea?
3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea has a molecular weight of 537.10 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(7-methylsulfonyl-1,2,3,4-tetrahydronaphthalen-2-yl)urea is sourced from PubChem (CID 11656728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).