2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid

C14H15ClN4O4S — CID 174897438

IUPAC2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid
SMILESO=CC(c1ccnc(NCCNS(=O)(=O)O)n1)c1ccccc1Cl
InChIInChI=1S/C14H15ClN4O4S/c15-12-4-2-1-3-10(12)11(9-20)13-5-6-16-14(19-13)17-7-8-18-24(21,22)23/h1-6,9,11,18H,7-8H2,(H,16,17,19)(H,21,22,23)
InChIKeyXOTXTDWIVMUTAW-UHFFFAOYSA-N
MW370.82 g/mol
LogP1.27
Rot. Bonds8

About 2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid

2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid (PubChem CID 174897438) has the molecular formula C14H15ClN4O4S and a molecular weight of 370.82 g/mol. Its IUPAC name is 2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid.

Molecular Properties

Compound Name2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid
PubChem CID174897438
Molecular FormulaC14H15ClN4O4S
Molecular Weight370.82 g/mol
Exact Mass370.05
IUPAC Name2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid
SMILESO=CC(c1ccnc(NCCNS(=O)(=O)O)n1)c1ccccc1Cl
InChIInChI=1S/C14H15ClN4O4S/c15-12-4-2-1-3-10(12)11(9-20)13-5-6-16-14(19-13)17-7-8-18-24(21,22)23/h1-6,9,11,18H,7-8H2,(H,16,17,19)(H,21,22,23)
InChIKeyXOTXTDWIVMUTAW-UHFFFAOYSA-N
XLogP1.27
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid?
The IUPAC name of 2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid (CID 174897438) is 2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid.
What is the SMILES notation for 2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid?
The canonical SMILES for 2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid is O=CC(c1ccnc(NCCNS(=O)(=O)O)n1)c1ccccc1Cl.
What is the InChIKey of 2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid?
The InChIKey is XOTXTDWIVMUTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O4S/c15-12-4-2-1-3-10(12)11(9-20)13-5-6-16-14(19-13)17-7-8-18-24(21,22)23/h1-6,9,11,18H,7-8H2,(H,16,17,19)(H,21,22,23).
What are the key properties of 2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid?
2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid has a molecular weight of 370.82 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-chlorophenyl)-2-oxoethyl]pyrimidin-2-yl]amino]ethylsulfamic acid is sourced from PubChem (CID 174897438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).