[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid

C14H22ClN3O5S — CID 14621640

IUPAC[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid
SMILESCCN(CC)CCNC(=O)c1cc(Cl)c(NS(=O)(=O)O)cc1OC
InChIInChI=1S/C14H22ClN3O5S/c1-4-18(5-2)7-6-16-14(19)10-8-11(15)12(9-13(10)23-3)17-24(20,21)22/h8-9,17H,4-7H2,1-3H3,(H,16,19)(H,20,21,22)
InChIKeyZHMTXLHHLGRAPZ-UHFFFAOYSA-N
MW379.87 g/mol
LogP1.63
Rot. Bonds9

About [2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid

[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid (PubChem CID 14621640) has the molecular formula C14H22ClN3O5S and a molecular weight of 379.87 g/mol. Its IUPAC name is [2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid.

Molecular Properties

Compound Name[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid
PubChem CID14621640
Molecular FormulaC14H22ClN3O5S
Molecular Weight379.87 g/mol
Exact Mass379.10
IUPAC Name[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid
SMILESCCN(CC)CCNC(=O)c1cc(Cl)c(NS(=O)(=O)O)cc1OC
InChIInChI=1S/C14H22ClN3O5S/c1-4-18(5-2)7-6-16-14(19)10-8-11(15)12(9-13(10)23-3)17-24(20,21)22/h8-9,17H,4-7H2,1-3H3,(H,16,19)(H,20,21,22)
InChIKeyZHMTXLHHLGRAPZ-UHFFFAOYSA-N
XLogP1.63
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid?
The IUPAC name of [2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid (CID 14621640) is [2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid.
What is the SMILES notation for [2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid?
The canonical SMILES for [2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid is CCN(CC)CCNC(=O)c1cc(Cl)c(NS(=O)(=O)O)cc1OC.
What is the InChIKey of [2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid?
The InChIKey is ZHMTXLHHLGRAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O5S/c1-4-18(5-2)7-6-16-14(19)10-8-11(15)12(9-13(10)23-3)17-24(20,21)22/h8-9,17H,4-7H2,1-3H3,(H,16,19)(H,20,21,22).
What are the key properties of [2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid?
[2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid has a molecular weight of 379.87 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[2-(diethylamino)ethylcarbamoyl]-5-methoxyphenyl]sulfamic acid is sourced from PubChem (CID 14621640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).