[4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate

C18H22N4O4S — CID 122184984

IUPAC[4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H22N4O4S/c19-27(24,25)26-17-8-6-16(7-9-17)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)(H2,19,24,25)
InChIKeyCNRVYOXTSZKBON-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.62
Rot. Bonds5

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

[4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate (PubChem CID 122184984) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is [4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate
PubChem CID122184984
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name[4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H22N4O4S/c19-27(24,25)26-17-8-6-16(7-9-17)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)(H2,19,24,25)
InChIKeyCNRVYOXTSZKBON-UHFFFAOYSA-N
XLogP1.62
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate?
The IUPAC name of [4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate (CID 122184984) is [4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate.
What is the SMILES notation for [4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate?
The canonical SMILES for [4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate?
The InChIKey is CNRVYOXTSZKBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c19-27(24,25)26-17-8-6-16(7-9-17)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)(H2,19,24,25).
What are the key properties of [4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate?
[4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate has a molecular weight of 390.47 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate is sourced from PubChem (CID 122184984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).