(3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride

C19H19ClN4O5S — CID 19360561

IUPAC(3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride
SMILESCS(=O)(=O)c1cc(COC(=O)N=C(N)N)ccc1Oc1ccc2ncccc2c1.Cl
InChIInChI=1S/C19H18N4O5S.ClH/c1-29(25,26)17-9-12(11-27-19(24)23-18(20)21)4-7-16(17)28-14-5-6-15-13(10-14)3-2-8-22-15;/h2-10H,11H2,1H3,(H4,20,21,23,24);1H
InChIKeyORQKKOLRTFWVNP-UHFFFAOYSA-N
MW450.90 g/mol
LogP2.76
Rot. Bonds5

About (3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride

(3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride (PubChem CID 19360561) has the molecular formula C19H19ClN4O5S and a molecular weight of 450.90 g/mol. Its IUPAC name is (3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride.

Molecular Properties

Compound Name(3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride
PubChem CID19360561
Molecular FormulaC19H19ClN4O5S
Molecular Weight450.90 g/mol
Exact Mass450.08
IUPAC Name(3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride
SMILESCS(=O)(=O)c1cc(COC(=O)N=C(N)N)ccc1Oc1ccc2ncccc2c1.Cl
InChIInChI=1S/C19H18N4O5S.ClH/c1-29(25,26)17-9-12(11-27-19(24)23-18(20)21)4-7-16(17)28-14-5-6-15-13(10-14)3-2-8-22-15;/h2-10H,11H2,1H3,(H4,20,21,23,24);1H
InChIKeyORQKKOLRTFWVNP-UHFFFAOYSA-N
XLogP2.76
TPSA146.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

quinolin-6-yl methanesulfonate
CID 157288502
3-[2-(dimethylamino)ethyl]-4-quinolin-6-yloxybenzenesulfonamide
CID 91265746
quinolin-6-yl 2-(diaminomethylideneamino)acetate
CID 174221629
N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide
CID 67588461
4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
CID 18788818
4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 15228000
6-[4-(chloromethyl)phenoxy]quinoline
CID 82093013
[4-(quinolin-6-yloxymethyl)phenyl]methanol
CID 110005974
3-chloro-4-quinolin-6-yloxyaniline
CID 13490789
2-(3,4-dimethoxyphenyl)-N-(2-quinolin-6-yloxyethyl)acetamide
CID 113102175
3-[(dimethylamino)methyl]-N-methyl-4-quinolin-6-yloxybenzenesulfonamide
CID 23001827
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
CID 10642392

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride?
The IUPAC name of (3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride (CID 19360561) is (3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride.
What is the SMILES notation for (3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride?
The canonical SMILES for (3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride is CS(=O)(=O)c1cc(COC(=O)N=C(N)N)ccc1Oc1ccc2ncccc2c1.Cl.
What is the InChIKey of (3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride?
The InChIKey is ORQKKOLRTFWVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S.ClH/c1-29(25,26)17-9-12(11-27-19(24)23-18(20)21)4-7-16(17)28-14-5-6-15-13(10-14)3-2-8-22-15;/h2-10H,11H2,1H3,(H4,20,21,23,24);1H.
What are the key properties of (3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride?
(3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride has a molecular weight of 450.90 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride is sourced from PubChem (CID 19360561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).