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

C22H24N6O4S — CID 155518193

IUPAC[4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESCc1cccc(-c2ccnc(N3CCN(C(=O)Nc4ccc(OS(N)(=O)=O)cc4)CC3)n2)c1
InChIInChI=1S/C22H24N6O4S/c1-16-3-2-4-17(15-16)20-9-10-24-21(26-20)27-11-13-28(14-12-27)22(29)25-18-5-7-19(8-6-18)32-33(23,30)31/h2-10,15H,11-14H2,1H3,(H,25,29)(H2,23,30,31)
InChIKeyXTZCWVQOKQSBGP-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.39
Rot. Bonds5

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

[4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (PubChem CID 155518193) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is [4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
PubChem CID155518193
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name[4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESCc1cccc(-c2ccnc(N3CCN(C(=O)Nc4ccc(OS(N)(=O)=O)cc4)CC3)n2)c1
InChIInChI=1S/C22H24N6O4S/c1-16-3-2-4-17(15-16)20-9-10-24-21(26-20)27-11-13-28(14-12-27)22(29)25-18-5-7-19(8-6-18)32-33(23,30)31/h2-10,15H,11-14H2,1H3,(H,25,29)(H2,23,30,31)
InChIKeyXTZCWVQOKQSBGP-UHFFFAOYSA-N
XLogP2.39
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The IUPAC name of [4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (CID 155518193) is [4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is Cc1cccc(-c2ccnc(N3CCN(C(=O)Nc4ccc(OS(N)(=O)=O)cc4)CC3)n2)c1.
What is the InChIKey of [4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The InChIKey is XTZCWVQOKQSBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-16-3-2-4-17(15-16)20-9-10-24-21(26-20)27-11-13-28(14-12-27)22(29)25-18-5-7-19(8-6-18)32-33(23,30)31/h2-10,15H,11-14H2,1H3,(H,25,29)(H2,23,30,31).
What are the key properties of [4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
[4-[[4-[4-(3-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate has a molecular weight of 468.54 g/mol, XLogP of 2.39, 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-methylphenyl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is sourced from PubChem (CID 155518193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).