[4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate

C21H21BrN6O4S — CID 155549857

IUPAC[4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cccc(Br)c4)n3)CC2)cc1
InChIInChI=1S/C21H21BrN6O4S/c22-16-3-1-2-15(14-16)19-8-9-24-20(26-19)27-10-12-28(13-11-27)21(29)25-17-4-6-18(7-5-17)32-33(23,30)31/h1-9,14H,10-13H2,(H,25,29)(H2,23,30,31)
InChIKeySWDJCAPWJLXKGI-UHFFFAOYSA-N
MW533.41 g/mol
LogP2.84
Rot. Bonds5

About [4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate

[4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (PubChem CID 155549857) has the molecular formula C21H21BrN6O4S and a molecular weight of 533.41 g/mol. Its IUPAC name is [4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
PubChem CID155549857
Molecular FormulaC21H21BrN6O4S
Molecular Weight533.41 g/mol
Exact Mass532.05
IUPAC Name[4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cccc(Br)c4)n3)CC2)cc1
InChIInChI=1S/C21H21BrN6O4S/c22-16-3-1-2-15(14-16)19-8-9-24-20(26-19)27-10-12-28(13-11-27)21(29)25-17-4-6-18(7-5-17)32-33(23,30)31/h1-9,14H,10-13H2,(H,25,29)(H2,23,30,31)
InChIKeySWDJCAPWJLXKGI-UHFFFAOYSA-N
XLogP2.84
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate with MolForge

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Related Compounds

[4-[[4-[4-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
CID 155544938
N-(3-bromophenyl)-4-(2-chloropyrimidin-4-yl)piperazine-1-carboxamide
CID 162650863
N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122344063
N-(4-methylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921370
4-(5-bromopyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 58462419
N-(3-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56923346
4-(3-bromophenyl)-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 113113017
(5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081681
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 118762508
4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 72874124

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The IUPAC name of [4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (CID 155549857) is [4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cccc(Br)c4)n3)CC2)cc1.
What is the InChIKey of [4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The InChIKey is SWDJCAPWJLXKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O4S/c22-16-3-1-2-15(14-16)19-8-9-24-20(26-19)27-10-12-28(13-11-27)21(29)25-17-4-6-18(7-5-17)32-33(23,30)31/h1-9,14H,10-13H2,(H,25,29)(H2,23,30,31).
What are the key properties of [4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
[4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate has a molecular weight of 533.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(3-bromophenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is sourced from PubChem (CID 155549857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).