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

C18H22N4O4S — CID 122184988

IUPAC[4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C18H22N4O4S/c1-14-3-2-4-16(13-14)21-9-11-22(12-10-21)18(23)20-15-5-7-17(8-6-15)26-27(19,24)25/h2-8,13H,9-12H2,1H3,(H,20,23)(H2,19,24,25)
InChIKeyCZGBTWNOFQSMJJ-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.93
Rot. Bonds4

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

[4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate (PubChem CID 122184988) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is [4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate
PubChem CID122184988
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name[4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C18H22N4O4S/c1-14-3-2-4-16(13-14)21-9-11-22(12-10-21)18(23)20-15-5-7-17(8-6-15)26-27(19,24)25/h2-8,13H,9-12H2,1H3,(H,20,23)(H2,19,24,25)
InChIKeyCZGBTWNOFQSMJJ-UHFFFAOYSA-N
XLogP1.93
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
The IUPAC name of [4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate (CID 122184988) is [4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate is Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1.
What is the InChIKey of [4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
The InChIKey is CZGBTWNOFQSMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-14-3-2-4-16(13-14)21-9-11-22(12-10-21)18(23)20-15-5-7-17(8-6-15)26-27(19,24)25/h2-8,13H,9-12H2,1H3,(H,20,23)(H2,19,24,25).
What are the key properties of [4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
[4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate has a molecular weight of 390.47 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate is sourced from PubChem (CID 122184988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).