[4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate

C18H22N4O5S — CID 122184991

IUPAC[4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESCOc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C18H22N4O5S/c1-26-16-8-4-15(5-9-16)21-10-12-22(13-11-21)18(23)20-14-2-6-17(7-3-14)27-28(19,24)25/h2-9H,10-13H2,1H3,(H,20,23)(H2,19,24,25)
InChIKeyYODKCZPCWVRTCE-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.63
Rot. Bonds5

About [4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate

[4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate (PubChem CID 122184991) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is [4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate
PubChem CID122184991
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name[4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESCOc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C18H22N4O5S/c1-26-16-8-4-15(5-9-16)21-10-12-22(13-11-21)18(23)20-14-2-6-17(7-3-14)27-28(19,24)25/h2-9H,10-13H2,1H3,(H,20,23)(H2,19,24,25)
InChIKeyYODKCZPCWVRTCE-UHFFFAOYSA-N
XLogP1.63
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
The IUPAC name of [4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate (CID 122184991) is [4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate is COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1.
What is the InChIKey of [4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
The InChIKey is YODKCZPCWVRTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-26-16-8-4-15(5-9-16)21-10-12-22(13-11-21)18(23)20-14-2-6-17(7-3-14)27-28(19,24)25/h2-9H,10-13H2,1H3,(H,20,23)(H2,19,24,25).
What are the key properties of [4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
[4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate has a molecular weight of 406.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate is sourced from PubChem (CID 122184991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).