3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea

C27H28BrClFN3O4S — CID 167881893

IUPAC3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea
SMILESCc1cc(Oc2cc(Cl)ccc2CN(C)C(=O)NC2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)ccc1F
InChIInChI=1S/C27H28BrClFN3O4S/c1-18-14-23(9-12-25(18)30)37-26-15-21(29)8-5-19(26)16-32(2)27(34)31-22-4-3-13-33(17-22)38(35,36)24-10-6-20(28)7-11-24/h5-12,14-15,22H,3-4,13,16-17H2,1-2H3,(H,31,34)
InChIKeyNGLCNBQCPXOHCZ-UHFFFAOYSA-N
MW624.96 g/mol
LogP6.34
Rot. Bonds7

About 3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea

3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea (PubChem CID 167881893) has the molecular formula C27H28BrClFN3O4S and a molecular weight of 624.96 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea
PubChem CID167881893
Molecular FormulaC27H28BrClFN3O4S
Molecular Weight624.96 g/mol
Exact Mass623.07
IUPAC Name3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea
SMILESCc1cc(Oc2cc(Cl)ccc2CN(C)C(=O)NC2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)ccc1F
InChIInChI=1S/C27H28BrClFN3O4S/c1-18-14-23(9-12-25(18)30)37-26-15-21(29)8-5-19(26)16-32(2)27(34)31-22-4-3-13-33(17-22)38(35,36)24-10-6-20(28)7-11-24/h5-12,14-15,22H,3-4,13,16-17H2,1-2H3,(H,31,34)
InChIKeyNGLCNBQCPXOHCZ-UHFFFAOYSA-N
XLogP6.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.96
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea with MolForge

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Related Compounds

2-[3-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-N-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-N-methyl-2-oxoacetamide
CID 166348171
(3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 38046855
1-(4-bromophenyl)sulfonyl-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 5108975
1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl]-3-[1-(3,4-dimethylphenyl)sulfonylbutan-2-yl]-1-methylurea
CID 167743221
1-(4-bromophenyl)sulfonyl-N-(5-chloro-2-methoxyphenyl)piperidine-3-carboxamide
CID 5221432
N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide
CID 166346349
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 31118654
ethyl N-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]carbamate
CID 94638463
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536582
1-(4-bromophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 24641369
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 166353509
(3R)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100666999

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea?
The IUPAC name of 3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea (CID 167881893) is 3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea?
The canonical SMILES for 3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea is Cc1cc(Oc2cc(Cl)ccc2CN(C)C(=O)NC2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)ccc1F.
What is the InChIKey of 3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea?
The InChIKey is NGLCNBQCPXOHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClFN3O4S/c1-18-14-23(9-12-25(18)30)37-26-15-21(29)8-5-19(26)16-32(2)27(34)31-22-4-3-13-33(17-22)38(35,36)24-10-6-20(28)7-11-24/h5-12,14-15,22H,3-4,13,16-17H2,1-2H3,(H,31,34).
What are the key properties of 3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea?
3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea has a molecular weight of 624.96 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 167881893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).