[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate

C19H24N4O4S — CID 122184989

IUPAC[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1C
InChIInChI=1S/C19H24N4O4S/c1-14-4-3-5-18(15(14)2)22-10-12-23(13-11-22)19(24)21-16-6-8-17(9-7-16)27-28(20,25)26/h3-9H,10-13H2,1-2H3,(H,21,24)(H2,20,25,26)
InChIKeyLIXCKEGDQZELHR-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.24
Rot. Bonds4

About [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate

[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate (PubChem CID 122184989) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate
PubChem CID122184989
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESCc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1C
InChIInChI=1S/C19H24N4O4S/c1-14-4-3-5-18(15(14)2)22-10-12-23(13-11-22)19(24)21-16-6-8-17(9-7-16)27-28(20,25)26/h3-9H,10-13H2,1-2H3,(H,21,24)(H2,20,25,26)
InChIKeyLIXCKEGDQZELHR-UHFFFAOYSA-N
XLogP2.24
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Ureidophenyl sulfamate ring derivative 3p
CID 53342705
[4-(2-Phenylethylcarbamoylamino)phenyl] sulfamate
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[4-[(2-Phenylphenyl)carbamoylamino]phenyl] sulfamate
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[4-[(2-Propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate
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[4-(2-Naphthalen-1-ylethylcarbamoylamino)phenyl] sulfamate
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[4-[(4-Methylphenyl)methylcarbamoylamino]phenyl] sulfamate
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[4-(Benzhydrylcarbamoylamino)phenyl] sulfamate
CID 70681987
[4-[(4-Propan-2-ylphenyl)carbamoylamino]phenyl] sulfamate
CID 70684103
[4-(Naphthalen-1-ylcarbamoylamino)phenyl] sulfamate
CID 70692551
[4-[(4-Benzylpiperazine-1-carbonyl)amino]phenyl] sulfamate
CID 122184984
[4-[(4-Phenylpiperazine-1-carbonyl)amino]phenyl] sulfamate
CID 122184985
[4-[[4-(3-Methylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate
CID 122184988

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
The IUPAC name of [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate (CID 122184989) is [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate is Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1C.
What is the InChIKey of [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
The InChIKey is LIXCKEGDQZELHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-14-4-3-5-18(15(14)2)22-10-12-23(13-11-22)19(24)21-16-6-8-17(9-7-16)27-28(20,25)26/h3-9H,10-13H2,1-2H3,(H,21,24)(H2,20,25,26).
What are the key properties of [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate?
[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate has a molecular weight of 404.49 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] sulfamate is sourced from PubChem (CID 122184989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).