2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea

C10H16N4O3S — CID 83116227

IUPAC2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea
SMILESNCc1cccc(S(=O)(=O)NCCNC(N)=O)c1
InChIInChI=1S/C10H16N4O3S/c11-7-8-2-1-3-9(6-8)18(16,17)14-5-4-13-10(12)15/h1-3,6,14H,4-5,7,11H2,(H3,12,13,15)
InChIKeyFZMDCXJVRLBVKE-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.91
Rot. Bonds6

About 2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea

2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea (PubChem CID 83116227) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea.

Molecular Properties

Compound Name2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea
PubChem CID83116227
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea
SMILESNCc1cccc(S(=O)(=O)NCCNC(N)=O)c1
InChIInChI=1S/C10H16N4O3S/c11-7-8-2-1-3-9(6-8)18(16,17)14-5-4-13-10(12)15/h1-3,6,14H,4-5,7,11H2,(H3,12,13,15)
InChIKeyFZMDCXJVRLBVKE-UHFFFAOYSA-N
XLogP-0.91
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-aminophenyl)sulfonylamino]ethylurea
CID 83116064
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
3-(aminomethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106335796
3-(aminomethyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 16794301
2-[[3-(aminomethyl)-4-fluorophenyl]sulfonylamino]ethylurea
CID 83117043
3-(aminomethyl)-N-[2-(dimethylsulfamoyl)ethyl]benzenesulfonamide
CID 106335914
3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327412
2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea
CID 83115510
3-(aminomethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433696
3-(aminomethyl)-N-(2,2-difluoroethyl)benzenesulfonamide
CID 115406483
N-[2-[[4-(aminomethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 43552821
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea?
The IUPAC name of 2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea (CID 83116227) is 2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea.
What is the SMILES notation for 2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea?
The canonical SMILES for 2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea is NCc1cccc(S(=O)(=O)NCCNC(N)=O)c1.
What is the InChIKey of 2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea?
The InChIKey is FZMDCXJVRLBVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c11-7-8-2-1-3-9(6-8)18(16,17)14-5-4-13-10(12)15/h1-3,6,14H,4-5,7,11H2,(H3,12,13,15).
What are the key properties of 2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea?
2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea has a molecular weight of 272.33 g/mol, XLogP of -0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)phenyl]sulfonylamino]ethylurea is sourced from PubChem (CID 83116227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).